REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t4s_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.670 176.600 0.117 0.000 0.988 6 K CA 0.000 56.303 56.287 0.027 0.000 0.838 6 K CB 0.000 32.561 32.500 0.101 0.000 1.064 7 P HA 0.590 nan 4.420 nan 0.000 0.295 7 P C -1.043 176.303 177.300 0.076 0.000 1.319 7 P CA -0.741 62.418 63.100 0.099 0.000 0.940 7 P CB 1.121 32.855 31.700 0.056 0.000 1.192 8 I N 1.170 121.731 120.570 -0.015 0.000 2.509 8 I HA 0.417 4.573 4.170 -0.023 0.000 0.293 8 I C 0.057 176.121 176.117 -0.089 0.000 1.020 8 I CA -0.761 60.454 61.300 -0.142 0.000 1.088 8 I CB 1.675 39.421 38.000 -0.423 0.000 1.267 8 I HN 0.480 nan 8.210 nan 0.000 0.430 9 E N 5.560 125.722 120.200 -0.062 0.000 2.186 9 E HA 0.489 4.825 4.350 -0.023 0.000 0.255 9 E C -1.290 175.298 176.600 -0.019 0.000 0.881 9 E CA -0.563 55.826 56.400 -0.019 0.000 0.752 9 E CB 1.157 30.864 29.700 0.011 0.000 1.176 9 E HN 0.350 nan 8.360 nan 0.000 0.421 10 I N 5.094 125.658 120.570 -0.011 0.000 2.529 10 I HA 0.236 4.393 4.170 -0.023 0.000 0.284 10 I C -0.181 175.959 176.117 0.039 0.000 1.082 10 I CA 0.143 61.446 61.300 0.004 0.000 1.406 10 I CB 0.845 38.845 38.000 -0.001 0.000 1.405 10 I HN 0.585 nan 8.210 nan 0.000 0.548 11 I N 5.396 125.986 120.570 0.032 0.000 2.500 11 I HA 0.378 4.534 4.170 -0.023 0.000 0.286 11 I C 0.375 176.531 176.117 0.065 0.000 1.063 11 I CA -0.557 60.762 61.300 0.032 0.000 1.062 11 I CB 1.708 39.685 38.000 -0.037 0.000 1.223 11 I HN 0.649 nan 8.210 nan 0.000 0.435 12 G N 4.016 112.864 108.800 0.080 0.000 2.467 12 G HA2 0.555 4.501 3.960 -0.023 0.000 0.257 12 G HA3 0.555 4.501 3.960 -0.023 0.000 0.257 12 G C -0.040 174.954 174.900 0.157 0.000 1.227 12 G CA -0.264 44.896 45.100 0.099 0.000 0.835 12 G HN 0.761 nan 8.290 nan 0.000 0.556 13 A N 3.478 126.436 122.820 0.229 0.000 3.253 13 A HA 0.575 4.882 4.320 -0.023 0.000 0.290 13 A C -2.041 175.831 177.584 0.481 0.000 0.950 13 A CA -0.993 51.299 52.037 0.425 0.000 0.986 13 A CB 0.918 20.103 19.000 0.308 0.000 1.104 13 A HN 0.454 nan 8.150 nan 0.000 0.481 14 P HA -0.009 nan 4.420 nan 0.000 0.213 14 P C -0.643 176.936 177.300 0.465 0.000 1.492 14 P CA 0.753 64.065 63.100 0.353 0.000 1.034 14 P CB -0.759 31.081 31.700 0.233 0.000 1.816 15 F N 1.518 121.560 119.950 0.154 0.000 2.523 15 F HA 0.464 4.970 4.527 -0.035 0.000 0.329 15 F C 1.106 176.906 175.800 -0.000 0.000 1.061 15 F CA -0.559 57.435 58.000 -0.011 0.000 0.967 15 F CB 2.071 40.878 39.000 -0.322 0.000 1.218 15 F HN 0.028 nan 8.300 nan 0.000 0.480 16 S N 0.756 115.898 115.700 -0.931 0.000 2.760 16 S HA 0.137 4.593 4.470 -0.023 0.000 0.263 16 S C 0.756 174.954 174.600 -0.671 0.000 1.007 16 S CA -0.411 57.451 58.200 -0.563 0.000 1.358 16 S CB -0.093 62.939 63.200 -0.281 0.000 1.228 16 S HN 0.514 nan 8.310 nan 0.000 0.684 17 K N 2.388 122.067 120.400 -1.202 0.000 2.515 17 K HA 0.263 4.569 4.320 -0.023 0.000 0.196 17 K C 1.848 178.305 176.600 -0.238 0.000 1.038 17 K CA 1.020 56.963 56.287 -0.573 0.000 0.967 17 K CB -0.897 31.390 32.500 -0.355 0.000 0.780 17 K HN 0.558 nan 8.250 nan 0.000 0.483 18 G N 0.308 108.991 108.800 -0.195 0.000 2.471 18 G HA2 -0.178 3.768 3.960 -0.023 0.000 0.219 18 G HA3 -0.178 3.768 3.960 -0.023 0.000 0.219 18 G C 0.271 175.070 174.900 -0.168 0.000 1.125 18 G CA 0.672 45.786 45.100 0.024 0.000 0.775 18 G HN 0.433 nan 8.290 nan 0.000 0.548 19 Q N -1.719 117.888 119.800 -0.321 0.000 2.565 19 Q HA 0.494 4.820 4.340 -0.023 0.000 0.294 19 Q C -2.554 173.290 176.000 -0.260 0.000 1.005 19 Q CA -1.684 53.830 55.803 -0.482 0.000 0.771 19 Q CB 1.424 29.592 28.738 -0.950 0.000 1.486 19 Q HN -0.072 nan 8.270 nan 0.000 0.422 20 P HA 0.040 nan 4.420 nan 0.000 0.245 20 P C -0.633 176.616 177.300 -0.085 0.000 1.212 20 P CA 0.359 63.394 63.100 -0.109 0.000 0.774 20 P CB 0.491 32.151 31.700 -0.068 0.000 0.999 21 R N 0.392 120.836 120.500 -0.093 0.000 2.295 21 R HA 0.530 4.856 4.340 -0.023 0.000 0.324 21 R C 0.677 176.939 176.300 -0.063 0.000 0.968 21 R CA -0.522 55.543 56.100 -0.058 0.000 0.837 21 R CB 1.403 31.683 30.300 -0.034 0.000 1.133 21 R HN -0.019 nan 8.270 nan 0.000 0.450 22 G N 0.247 109.018 108.800 -0.049 0.000 2.483 22 G HA2 0.412 4.358 3.960 -0.023 0.000 0.248 22 G HA3 0.412 4.358 3.960 -0.023 0.000 0.248 22 G C 0.719 175.601 174.900 -0.031 0.000 1.248 22 G CA 0.509 45.581 45.100 -0.047 0.000 0.838 22 G HN 0.718 nan 8.290 nan 0.000 0.566 23 G N -0.405 108.379 108.800 -0.028 0.000 3.033 23 G HA2 -0.186 3.760 3.960 -0.023 0.000 0.196 23 G HA3 -0.186 3.760 3.960 -0.023 0.000 0.196 23 G C 1.456 176.354 174.900 -0.002 0.000 1.078 23 G CA 0.771 45.865 45.100 -0.010 0.000 0.805 23 G HN 1.509 nan 8.290 nan 0.000 0.472 24 V N 1.918 121.826 119.914 -0.009 0.000 2.546 24 V HA -0.161 3.945 4.120 -0.023 0.000 0.254 24 V C 2.746 178.856 176.094 0.027 0.000 1.076 24 V CA 2.738 65.043 62.300 0.008 0.000 1.087 24 V CB -0.840 30.985 31.823 0.003 0.000 0.674 24 V HN 0.734 nan 8.190 nan 0.000 0.470 25 E N 2.258 122.470 120.200 0.019 0.000 2.118 25 E HA -0.290 4.046 4.350 -0.023 0.000 0.195 25 E C 1.877 178.518 176.600 0.068 0.000 0.992 25 E CA 1.724 58.163 56.400 0.064 0.000 0.804 25 E CB -0.549 29.185 29.700 0.057 0.000 0.741 25 E HN 0.682 nan 8.360 nan 0.000 0.458 26 K N 0.805 121.230 120.400 0.041 0.000 2.515 26 K HA 0.015 4.321 4.320 -0.023 0.000 0.196 26 K C 2.062 178.684 176.600 0.036 0.000 1.038 26 K CA 0.559 56.867 56.287 0.036 0.000 0.967 26 K CB -0.273 32.240 32.500 0.022 0.000 0.780 26 K HN 0.309 nan 8.250 nan 0.000 0.483 27 G N 3.040 111.865 108.800 0.042 0.000 2.586 27 G HA2 -0.241 3.705 3.960 -0.023 0.000 0.218 27 G HA3 -0.241 3.705 3.960 -0.023 0.000 0.218 27 G C -1.006 173.916 174.900 0.037 0.000 1.216 27 G CA 0.756 45.878 45.100 0.037 0.000 0.786 27 G HN 0.229 nan 8.290 nan 0.000 0.583 28 P HA -0.113 nan 4.420 nan 0.000 0.216 28 P C 2.247 179.566 177.300 0.033 0.000 1.153 28 P CA 2.206 65.334 63.100 0.047 0.000 0.858 28 P CB -0.204 31.537 31.700 0.068 0.000 0.789 29 A N 0.055 122.894 122.820 0.033 0.000 1.865 29 A HA -0.201 4.105 4.320 -0.023 0.000 0.217 29 A C 2.371 179.965 177.584 0.017 0.000 1.191 29 A CA 2.556 54.606 52.037 0.023 0.000 0.623 29 A CB -1.738 17.276 19.000 0.023 0.000 0.826 29 A HN 0.196 nan 8.150 nan 0.000 0.444 30 A N -0.365 122.465 122.820 0.017 0.000 1.892 30 A HA -0.150 4.156 4.320 -0.023 0.000 0.218 30 A C 2.223 179.813 177.584 0.009 0.000 1.188 30 A CA 1.779 53.823 52.037 0.012 0.000 0.631 30 A CB -0.746 18.261 19.000 0.012 0.000 0.822 30 A HN 0.507 nan 8.150 nan 0.000 0.447 31 L N -1.360 119.868 121.223 0.009 0.000 2.046 31 L HA -0.187 4.139 4.340 -0.023 0.000 0.208 31 L C 2.943 179.816 176.870 0.005 0.000 1.077 31 L CA 1.395 56.238 54.840 0.005 0.000 0.747 31 L CB -0.506 41.555 42.059 0.003 0.000 0.896 31 L HN 0.371 nan 8.230 nan 0.000 0.432 32 R N 0.145 120.650 120.500 0.008 0.000 2.066 32 R HA -0.183 4.143 4.340 -0.023 0.000 0.232 32 R C 2.305 178.607 176.300 0.004 0.000 1.131 32 R CA 1.187 57.291 56.100 0.006 0.000 0.955 32 R CB -0.301 30.004 30.300 0.009 0.000 0.851 32 R HN 0.063 nan 8.270 nan 0.000 0.432 33 K N 1.138 121.542 120.400 0.006 0.000 2.211 33 K HA -0.082 4.224 4.320 -0.023 0.000 0.204 33 K C 1.505 178.107 176.600 0.004 0.000 1.047 33 K CA 1.511 57.800 56.287 0.004 0.000 0.935 33 K CB -0.205 32.298 32.500 0.005 0.000 0.728 33 K HN 0.182 nan 8.250 nan 0.000 0.452 34 A N -0.481 122.341 122.820 0.004 0.000 2.235 34 A HA 0.280 4.587 4.320 -0.023 0.000 0.208 34 A C 1.125 178.711 177.584 0.003 0.000 1.172 34 A CA 0.645 52.684 52.037 0.004 0.000 0.786 34 A CB -0.724 18.278 19.000 0.004 0.000 0.804 34 A HN 0.477 nan 8.150 nan 0.000 0.479 35 G N -1.007 107.794 108.800 0.002 0.000 2.212 35 G HA2 -0.223 3.723 3.960 -0.023 0.000 0.255 35 G HA3 -0.223 3.723 3.960 -0.023 0.000 0.255 35 G C 0.599 175.499 174.900 -0.001 0.000 1.062 35 G CA 0.448 45.548 45.100 0.001 0.000 0.815 35 G HN 0.858 nan 8.290 nan 0.000 0.497 36 L N 0.221 121.443 121.223 -0.002 0.000 1.976 36 L HA 0.032 4.358 4.340 -0.023 0.000 0.209 36 L C 2.797 179.660 176.870 -0.012 0.000 1.071 36 L CA 2.816 57.653 54.840 -0.004 0.000 0.746 36 L CB -1.055 41.003 42.059 -0.003 0.000 0.890 36 L HN 0.345 nan 8.230 nan 0.000 0.432 37 V N 0.241 120.146 119.914 -0.015 0.000 2.219 37 V HA -0.338 3.768 4.120 -0.023 0.000 0.248 37 V C 2.619 178.700 176.094 -0.021 0.000 1.053 37 V CA 2.084 64.370 62.300 -0.024 0.000 1.009 37 V CB -0.930 30.883 31.823 -0.017 0.000 0.636 37 V HN 0.438 nan 8.190 nan 0.000 0.445 38 E N 0.473 120.667 120.200 -0.011 0.000 2.048 38 E HA -0.256 4.080 4.350 -0.023 0.000 0.202 38 E C 2.150 178.748 176.600 -0.004 0.000 1.021 38 E CA 1.754 58.150 56.400 -0.006 0.000 0.825 38 E CB -0.461 29.238 29.700 -0.002 0.000 0.756 38 E HN 0.569 nan 8.360 nan 0.000 0.454 39 K N 0.186 120.585 120.400 -0.002 0.000 2.044 39 K HA -0.137 4.169 4.320 -0.023 0.000 0.210 39 K C 2.301 178.901 176.600 -0.000 0.000 1.049 39 K CA 1.273 57.561 56.287 0.002 0.000 0.927 39 K CB -0.420 32.083 32.500 0.005 0.000 0.713 39 K HN 0.079 nan 8.250 nan 0.000 0.443 40 L N 1.329 122.542 121.223 -0.017 0.000 2.043 40 L HA -0.272 4.054 4.340 -0.023 0.000 0.212 40 L C 2.327 179.180 176.870 -0.028 0.000 1.075 40 L CA 1.550 56.363 54.840 -0.045 0.000 0.752 40 L CB -0.354 41.638 42.059 -0.112 0.000 0.891 40 L HN 0.201 nan 8.230 nan 0.000 0.432 41 K N -0.116 120.272 120.400 -0.020 0.000 2.103 41 K HA -0.218 4.088 4.320 -0.023 0.000 0.207 41 K C 1.778 178.389 176.600 0.019 0.000 1.048 41 K CA 1.458 57.744 56.287 -0.002 0.000 0.930 41 K CB -0.182 32.315 32.500 -0.004 0.000 0.716 41 K HN 0.401 nan 8.250 nan 0.000 0.444 42 E N 0.821 121.032 120.200 0.019 0.000 2.463 42 E HA -0.093 4.244 4.350 -0.023 0.000 0.201 42 E C 0.694 177.321 176.600 0.045 0.000 1.045 42 E CA 0.770 57.187 56.400 0.029 0.000 0.872 42 E CB -0.169 29.545 29.700 0.024 0.000 0.797 42 E HN 0.424 nan 8.360 nan 0.000 0.538 43 T N -1.338 113.253 114.554 0.063 0.000 2.824 43 T HA 0.052 4.388 4.350 -0.023 0.000 0.277 43 T C 1.062 175.840 174.700 0.130 0.000 0.975 43 T CA -0.594 61.576 62.100 0.116 0.000 0.966 43 T CB 1.344 70.323 68.868 0.185 0.000 1.054 43 T HN 0.154 nan 8.240 nan 0.000 0.533 44 E N -0.729 119.561 120.200 0.149 0.000 2.515 44 E HA -0.046 4.290 4.350 -0.023 0.000 0.201 44 E C -0.705 175.873 176.600 -0.037 0.000 1.071 44 E CA 0.210 56.629 56.400 0.032 0.000 0.880 44 E CB -0.357 29.325 29.700 -0.029 0.000 0.828 44 E HN 0.673 nan 8.360 nan 0.000 0.540 45 Y N 0.886 121.190 120.300 0.007 0.000 2.419 45 Y HA 0.289 4.826 4.550 -0.022 0.000 0.328 45 Y C 0.567 176.436 175.900 -0.052 0.000 1.162 45 Y CA -1.217 56.868 58.100 -0.025 0.000 1.174 45 Y CB 0.987 39.399 38.460 -0.080 0.000 1.228 45 Y HN -0.090 nan 8.280 nan 0.000 0.473 46 N N 1.321 120.089 118.700 0.114 0.000 2.434 46 N HA 0.394 5.120 4.740 -0.023 0.000 0.272 46 N C -1.394 174.128 175.510 0.021 0.000 1.040 46 N CA -0.014 53.063 53.050 0.045 0.000 0.956 46 N CB 1.363 39.866 38.487 0.028 0.000 1.108 46 N HN 0.300 nan 8.380 nan 0.000 0.481 47 V N 2.480 122.388 119.914 -0.011 0.000 2.715 47 V HA 0.590 4.696 4.120 -0.023 0.000 0.310 47 V C 0.176 176.253 176.094 -0.027 0.000 1.054 47 V CA -0.919 61.352 62.300 -0.048 0.000 0.928 47 V CB 2.366 34.142 31.823 -0.079 0.000 1.007 47 V HN 0.569 nan 8.190 nan 0.000 0.437 48 R N 1.701 122.185 120.500 -0.026 0.000 2.510 48 R HA 0.304 4.630 4.340 -0.023 0.000 0.287 48 R C -1.807 174.498 176.300 0.007 0.000 1.084 48 R CA -0.504 55.593 56.100 -0.005 0.000 0.934 48 R CB 1.901 32.207 30.300 0.010 0.000 1.201 48 R HN 0.902 nan 8.270 nan 0.000 0.431 49 D N 2.042 122.446 120.400 0.007 0.000 2.264 49 D HA 0.022 4.648 4.640 -0.023 0.000 0.250 49 D C -0.008 176.324 176.300 0.053 0.000 1.113 49 D CA 0.112 54.127 54.000 0.025 0.000 0.871 49 D CB 0.913 41.716 40.800 0.006 0.000 1.167 49 D HN 0.619 nan 8.370 nan 0.000 0.447 50 H N 3.303 122.361 119.070 -0.020 0.000 2.520 50 H HA 0.235 4.778 4.556 -0.022 0.000 0.284 50 H C 0.720 176.033 175.328 -0.025 0.000 1.037 50 H CA 0.761 56.797 56.048 -0.020 0.000 1.168 50 H CB -0.091 29.662 29.762 -0.015 0.000 1.497 50 H HN 0.694 nan 8.280 nan 0.000 0.547 51 G N 1.226 110.069 108.800 0.072 0.000 2.894 51 G HA2 -0.253 3.693 3.960 -0.023 0.000 0.247 51 G HA3 -0.253 3.693 3.960 -0.023 0.000 0.247 51 G C -0.927 174.017 174.900 0.074 0.000 1.442 51 G CA -0.120 45.001 45.100 0.036 0.000 0.897 51 G HN 0.449 nan 8.290 nan 0.000 0.550 52 D N 0.724 121.138 120.400 0.023 0.000 2.313 52 D HA 0.421 5.047 4.640 -0.023 0.000 0.239 52 D C 1.323 177.574 176.300 -0.082 0.000 1.142 52 D CA -0.151 53.851 54.000 0.003 0.000 0.847 52 D CB 0.910 41.714 40.800 0.006 0.000 1.082 52 D HN 0.507 nan 8.370 nan 0.000 0.480 53 L N 1.106 122.239 121.223 -0.149 0.000 2.499 53 L HA 0.180 4.506 4.340 -0.023 0.000 0.281 53 L C 0.832 177.306 176.870 -0.660 0.000 1.234 53 L CA -0.094 54.518 54.840 -0.379 0.000 0.839 53 L CB 0.180 41.945 42.059 -0.489 0.000 1.104 53 L HN 0.322 nan 8.230 nan 0.000 0.500 54 A N 2.933 125.408 122.820 -0.576 0.000 2.271 54 A HA 0.661 4.967 4.320 -0.023 0.000 0.317 54 A C -0.918 176.353 177.584 -0.521 0.000 1.245 54 A CA -0.430 51.338 52.037 -0.448 0.000 0.857 54 A CB 0.149 19.031 19.000 -0.197 0.000 1.175 54 A HN 0.420 nan 8.150 nan 0.000 0.512 55 F N 2.673 122.646 119.950 0.038 0.000 2.405 55 F HA 0.398 4.918 4.527 -0.012 0.000 0.355 55 F C 0.709 176.531 175.800 0.037 0.000 1.121 55 F CA -0.875 57.140 58.000 0.024 0.000 1.112 55 F CB 1.459 40.502 39.000 0.073 0.000 1.126 55 F HN 0.441 nan 8.300 nan 0.000 0.481 56 V N 0.280 120.288 119.914 0.156 0.000 2.508 56 V HA 0.221 4.327 4.120 -0.023 0.000 0.281 56 V C 0.093 176.260 176.094 0.122 0.000 1.041 56 V CA -0.648 61.710 62.300 0.096 0.000 1.016 56 V CB 0.828 32.677 31.823 0.042 0.000 0.984 56 V HN 0.613 nan 8.190 nan 0.000 0.478 57 D N 3.744 124.211 120.400 0.112 0.000 2.325 57 D HA 0.231 4.857 4.640 -0.023 0.000 0.251 57 D C -0.185 176.161 176.300 0.076 0.000 1.196 57 D CA -0.078 53.990 54.000 0.113 0.000 0.866 57 D CB 1.822 42.684 40.800 0.102 0.000 1.101 57 D HN 0.542 nan 8.370 nan 0.000 0.476 58 V N 7.563 127.521 119.914 0.074 0.000 2.390 58 V HA 0.084 4.190 4.120 -0.023 0.000 0.260 58 V C -1.559 174.568 176.094 0.055 0.000 1.043 58 V CA -1.078 61.254 62.300 0.054 0.000 1.047 58 V CB 0.279 32.129 31.823 0.047 0.000 1.066 58 V HN 0.457 nan 8.190 nan 0.000 0.481 59 P HA -0.012 nan 4.420 nan 0.000 0.266 59 P C 0.250 177.578 177.300 0.046 0.000 1.195 59 P CA 0.110 63.236 63.100 0.043 0.000 0.768 59 P CB 0.248 31.969 31.700 0.035 0.000 0.838 60 N N 0.767 119.495 118.700 0.046 0.000 2.696 60 N HA -0.201 4.525 4.740 -0.023 0.000 0.256 60 N C -0.801 174.746 175.510 0.061 0.000 1.031 60 N CA 0.601 53.681 53.050 0.049 0.000 0.730 60 N CB -1.577 36.936 38.487 0.043 0.000 0.894 60 N HN 0.401 nan 8.380 nan 0.000 0.544 61 D N 0.491 120.932 120.400 0.068 0.000 2.494 61 D HA 0.218 4.844 4.640 -0.023 0.000 0.217 61 D C -0.558 175.799 176.300 0.095 0.000 1.153 61 D CA -0.010 54.042 54.000 0.086 0.000 0.954 61 D CB 0.041 40.895 40.800 0.090 0.000 1.034 61 D HN 0.312 nan 8.370 nan 0.000 0.518 62 S N 3.577 119.339 115.700 0.102 0.000 2.564 62 S HA 0.264 4.720 4.470 -0.023 0.000 0.278 62 S C -2.244 172.442 174.600 0.144 0.000 1.333 62 S CA -1.043 57.221 58.200 0.106 0.000 1.048 62 S CB 1.011 64.271 63.200 0.099 0.000 0.900 62 S HN 0.376 nan 8.310 nan 0.000 0.505 63 P HA 0.100 nan 4.420 nan 0.000 0.268 63 P C -0.530 176.879 177.300 0.182 0.000 1.282 63 P CA -0.230 62.959 63.100 0.148 0.000 0.880 63 P CB -0.249 31.507 31.700 0.093 0.000 0.971 64 F N 5.095 125.104 119.950 0.099 0.000 2.484 64 F HA -0.064 4.442 4.527 -0.036 0.000 0.355 64 F C 1.473 177.323 175.800 0.083 0.000 1.170 64 F CA 0.859 58.920 58.000 0.101 0.000 1.025 64 F CB -0.645 38.439 39.000 0.141 0.000 1.107 64 F HN 0.526 nan 8.300 nan 0.000 0.589 65 Q N 2.499 122.146 119.800 -0.255 0.000 2.024 65 Q HA -0.386 3.940 4.340 -0.023 0.000 0.378 65 Q C 1.334 177.308 176.000 -0.044 0.000 0.665 65 Q CA 2.327 57.999 55.803 -0.217 0.000 0.962 65 Q CB -1.410 27.124 28.738 -0.340 0.000 2.463 65 Q HN 0.716 nan 8.270 nan 0.000 0.806 66 I N 0.419 120.991 120.570 0.004 0.000 2.810 66 I HA -0.003 4.153 4.170 -0.023 0.000 0.262 66 I C 0.552 176.730 176.117 0.103 0.000 1.131 66 I CA 0.273 61.601 61.300 0.047 0.000 1.453 66 I CB 0.610 38.631 38.000 0.035 0.000 1.161 66 I HN 0.147 nan 8.210 nan 0.000 0.444 67 V N 3.131 123.148 119.914 0.171 0.000 2.752 67 V HA -0.162 3.944 4.120 -0.023 0.000 0.306 67 V C 0.138 176.349 176.094 0.196 0.000 1.099 67 V CA 0.747 63.172 62.300 0.208 0.000 1.240 67 V CB -0.482 31.527 31.823 0.311 0.000 0.887 67 V HN 0.258 nan 8.190 nan 0.000 0.499 68 K N 3.550 124.043 120.400 0.154 0.000 2.156 68 K HA 0.410 4.717 4.320 -0.023 0.000 0.250 68 K C 0.463 177.155 176.600 0.153 0.000 0.955 68 K CA -0.898 55.468 56.287 0.132 0.000 0.855 68 K CB 0.702 33.250 32.500 0.080 0.000 1.101 68 K HN 0.656 nan 8.250 nan 0.000 0.434 69 N N 1.507 120.292 118.700 0.142 0.000 2.707 69 N HA -0.147 4.579 4.740 -0.023 0.000 0.253 69 N C -1.865 173.773 175.510 0.213 0.000 0.998 69 N CA 0.435 53.577 53.050 0.154 0.000 0.751 69 N CB -0.806 37.757 38.487 0.127 0.000 0.920 69 N HN 0.558 nan 8.380 nan 0.000 0.539 70 P HA -0.170 nan 4.420 nan 0.000 0.216 70 P C 1.257 178.676 177.300 0.198 0.000 1.153 70 P CA 1.256 64.574 63.100 0.363 0.000 0.848 70 P CB 0.157 32.070 31.700 0.354 0.000 0.787 71 R N 0.013 120.579 120.500 0.111 0.000 2.092 71 R HA -0.007 4.319 4.340 -0.023 0.000 0.231 71 R C 2.709 178.993 176.300 -0.026 0.000 1.119 71 R CA 1.493 57.599 56.100 0.011 0.000 0.970 71 R CB -0.904 29.423 30.300 0.045 0.000 0.864 71 R HN 0.199 nan 8.270 nan 0.000 0.440 72 S N 0.657 116.393 115.700 0.059 0.000 2.356 72 S HA -0.112 4.344 4.470 -0.023 0.000 0.223 72 S C 2.187 176.785 174.600 -0.003 0.000 1.032 72 S CA 1.409 59.666 58.200 0.094 0.000 1.005 72 S CB -0.223 63.108 63.200 0.219 0.000 0.867 72 S HN 0.068 nan 8.310 nan 0.000 0.449 73 V N 1.716 121.675 119.914 0.075 0.000 2.295 73 V HA -0.121 3.985 4.120 -0.023 0.000 0.246 73 V C 2.667 178.560 176.094 -0.336 0.000 1.049 73 V CA 1.951 64.227 62.300 -0.039 0.000 1.024 73 V CB -1.554 30.459 31.823 0.317 0.000 0.648 73 V HN 0.588 nan 8.190 nan 0.000 0.447 74 G N -0.125 108.292 108.800 -0.638 0.000 2.422 74 G HA2 -0.308 3.638 3.960 -0.023 0.000 0.218 74 G HA3 -0.308 3.638 3.960 -0.023 0.000 0.218 74 G C 1.605 176.315 174.900 -0.318 0.000 1.146 74 G CA 1.179 45.773 45.100 -0.844 0.000 0.769 74 G HN 0.467 nan 8.290 nan 0.000 0.547 75 K N 1.216 121.427 120.400 -0.315 0.000 2.062 75 K HA 0.228 4.534 4.320 -0.023 0.000 0.205 75 K C 2.659 179.069 176.600 -0.317 0.000 1.051 75 K CA 1.456 57.566 56.287 -0.295 0.000 0.941 75 K CB -0.726 31.672 32.500 -0.170 0.000 0.719 75 K HN 0.141 nan 8.250 nan 0.000 0.440 76 A N 1.141 123.724 122.820 -0.394 0.000 1.902 76 A HA -0.178 4.128 4.320 -0.023 0.000 0.217 76 A C 2.025 179.348 177.584 -0.436 0.000 1.181 76 A CA 1.839 53.551 52.037 -0.541 0.000 0.623 76 A CB -0.702 17.406 19.000 -1.486 0.000 0.818 76 A HN 0.418 nan 8.150 nan 0.000 0.443 77 N N -0.547 117.921 118.700 -0.387 0.000 2.106 77 N HA -0.163 4.563 4.740 -0.023 0.000 0.188 77 N C 1.815 177.133 175.510 -0.321 0.000 1.029 77 N CA 1.503 54.472 53.050 -0.135 0.000 0.848 77 N CB -0.342 38.275 38.487 0.216 0.000 1.007 77 N HN 0.755 nan 8.380 nan 0.000 0.423 78 E N 1.112 120.802 120.200 -0.851 0.000 2.130 78 E HA -0.240 4.096 4.350 -0.023 0.000 0.196 78 E C 1.914 178.102 176.600 -0.686 0.000 0.998 78 E CA 1.131 56.575 56.400 -1.593 0.000 0.806 78 E CB 0.020 28.663 29.700 -1.760 0.000 0.738 78 E HN 0.363 nan 8.360 nan 0.000 0.459 79 Q N -0.040 119.529 119.800 -0.385 0.000 2.119 79 Q HA -0.165 4.161 4.340 -0.023 0.000 0.201 79 Q C 2.248 178.197 176.000 -0.085 0.000 0.972 79 Q CA 1.053 56.754 55.803 -0.170 0.000 0.847 79 Q CB 0.006 28.726 28.738 -0.029 0.000 0.903 79 Q HN 0.338 nan 8.270 nan 0.000 0.433 80 L N 0.528 121.725 121.223 -0.044 0.000 2.023 80 L HA 0.035 4.361 4.340 -0.023 0.000 0.205 80 L C 2.264 179.133 176.870 -0.001 0.000 1.073 80 L CA 2.169 57.021 54.840 0.021 0.000 0.745 80 L CB -1.046 41.055 42.059 0.070 0.000 0.900 80 L HN 0.189 nan 8.230 nan 0.000 0.435 81 A N -0.203 122.619 122.820 0.004 0.000 1.958 81 A HA -0.238 4.068 4.320 -0.023 0.000 0.221 81 A C 2.420 180.017 177.584 0.022 0.000 1.178 81 A CA 2.275 54.357 52.037 0.075 0.000 0.642 81 A CB -1.269 17.853 19.000 0.204 0.000 0.816 81 A HN 0.652 nan 8.150 nan 0.000 0.453 82 A N -0.612 122.176 122.820 -0.054 0.000 1.841 82 A HA -0.001 4.305 4.320 -0.023 0.000 0.214 82 A C 2.215 179.780 177.584 -0.032 0.000 1.195 82 A CA 1.840 53.848 52.037 -0.048 0.000 0.611 82 A CB -1.145 17.802 19.000 -0.090 0.000 0.835 82 A HN 0.511 nan 8.150 nan 0.000 0.443 83 V N -0.098 119.784 119.914 -0.053 0.000 2.324 83 V HA -0.261 3.845 4.120 -0.023 0.000 0.250 83 V C 2.560 178.595 176.094 -0.097 0.000 1.060 83 V CA 2.073 64.315 62.300 -0.096 0.000 1.042 83 V CB -1.014 30.707 31.823 -0.169 0.000 0.650 83 V HN 0.367 nan 8.190 nan 0.000 0.450 84 V N 0.338 120.223 119.914 -0.049 0.000 2.244 84 V HA -0.244 3.863 4.120 -0.023 0.000 0.244 84 V C 2.776 178.877 176.094 0.011 0.000 1.042 84 V CA 2.036 64.325 62.300 -0.019 0.000 1.006 84 V CB -1.310 30.533 31.823 0.033 0.000 0.641 84 V HN 0.548 nan 8.190 nan 0.000 0.446 85 A N -0.163 122.681 122.820 0.040 0.000 1.917 85 A HA -0.332 3.974 4.320 -0.023 0.000 0.219 85 A C 2.164 179.772 177.584 0.039 0.000 1.182 85 A CA 2.425 54.498 52.037 0.059 0.000 0.633 85 A CB -0.609 18.428 19.000 0.061 0.000 0.819 85 A HN 0.599 nan 8.150 nan 0.000 0.448 86 E N -0.144 120.068 120.200 0.018 0.000 2.038 86 E HA -0.160 4.176 4.350 -0.023 0.000 0.195 86 E C 2.203 178.818 176.600 0.025 0.000 1.000 86 E CA 2.410 58.822 56.400 0.019 0.000 0.803 86 E CB -0.462 29.246 29.700 0.013 0.000 0.750 86 E HN 0.704 nan 8.360 nan 0.000 0.448 87 T N -0.729 113.831 114.554 0.011 0.000 2.821 87 T HA -0.107 4.230 4.350 -0.023 0.000 0.267 87 T C 1.793 176.518 174.700 0.041 0.000 1.046 87 T CA 0.874 62.986 62.100 0.020 0.000 1.139 87 T CB -0.245 68.618 68.868 -0.008 0.000 0.871 87 T HN 0.039 nan 8.240 nan 0.000 0.454 88 Q N 1.363 121.192 119.800 0.048 0.000 2.096 88 Q HA -0.097 4.229 4.340 -0.023 0.000 0.204 88 Q C 2.368 178.437 176.000 0.115 0.000 0.982 88 Q CA 1.467 57.335 55.803 0.107 0.000 0.850 88 Q CB -0.423 28.410 28.738 0.159 0.000 0.901 88 Q HN 0.620 nan 8.270 nan 0.000 0.422 89 K N 0.727 121.167 120.400 0.067 0.000 2.034 89 K HA -0.177 4.129 4.320 -0.023 0.000 0.214 89 K C 1.399 178.027 176.600 0.046 0.000 1.051 89 K CA 1.530 57.840 56.287 0.038 0.000 0.931 89 K CB -0.058 32.458 32.500 0.027 0.000 0.715 89 K HN 0.187 nan 8.250 nan 0.000 0.446 90 N N -0.039 118.691 118.700 0.050 0.000 2.573 90 N HA -0.077 4.649 4.740 -0.023 0.000 0.187 90 N C 0.851 176.398 175.510 0.062 0.000 1.107 90 N CA 1.311 54.390 53.050 0.048 0.000 0.918 90 N CB 0.112 38.625 38.487 0.044 0.000 0.966 90 N HN 0.543 nan 8.380 nan 0.000 0.448 91 G N 0.989 109.842 108.800 0.088 0.000 2.171 91 G HA2 -0.254 3.692 3.960 -0.023 0.000 0.238 91 G HA3 -0.254 3.692 3.960 -0.023 0.000 0.238 91 G C 0.157 175.117 174.900 0.100 0.000 1.039 91 G CA 0.616 45.784 45.100 0.112 0.000 0.759 91 G HN 0.550 nan 8.290 nan 0.000 0.501 92 T N -1.672 112.934 114.554 0.087 0.000 2.918 92 T HA 0.749 5.085 4.350 -0.023 0.000 0.286 92 T C 0.376 175.116 174.700 0.066 0.000 1.026 92 T CA -1.044 61.100 62.100 0.073 0.000 1.031 92 T CB 2.055 70.952 68.868 0.049 0.000 1.046 92 T HN 0.529 nan 8.240 nan 0.000 0.479 93 I N 3.479 124.093 120.570 0.073 0.000 2.396 93 I HA 0.229 4.385 4.170 -0.023 0.000 0.289 93 I C 0.963 177.097 176.117 0.029 0.000 1.056 93 I CA -0.542 60.802 61.300 0.074 0.000 1.365 93 I CB 1.042 39.145 38.000 0.172 0.000 1.407 93 I HN 0.836 nan 8.210 nan 0.000 0.509 94 S N 6.009 121.704 115.700 -0.008 0.000 2.545 94 S HA 0.542 4.998 4.470 -0.023 0.000 0.275 94 S C -0.387 174.242 174.600 0.048 0.000 1.299 94 S CA -0.734 57.459 58.200 -0.010 0.000 1.048 94 S CB 1.618 64.784 63.200 -0.057 0.000 0.938 94 S HN 0.355 nan 8.310 nan 0.000 0.496 95 V N 3.742 123.685 119.914 0.047 0.000 2.385 95 V HA 0.270 4.376 4.120 -0.023 0.000 0.277 95 V C -0.476 175.653 176.094 0.058 0.000 1.012 95 V CA -0.770 61.580 62.300 0.083 0.000 0.832 95 V CB 1.322 33.197 31.823 0.087 0.000 1.028 95 V HN 0.851 nan 8.190 nan 0.000 0.436 96 V N 6.471 126.428 119.914 0.072 0.000 2.408 96 V HA 0.349 4.455 4.120 -0.023 0.000 0.267 96 V C 0.173 176.309 176.094 0.070 0.000 1.047 96 V CA -0.249 62.098 62.300 0.078 0.000 0.937 96 V CB 1.178 33.067 31.823 0.110 0.000 0.999 96 V HN 0.608 nan 8.190 nan 0.000 0.472 97 L N 5.539 126.802 121.223 0.067 0.000 2.265 97 L HA 0.767 5.093 4.340 -0.023 0.000 0.288 97 L C 0.803 177.725 176.870 0.086 0.000 1.058 97 L CA 0.117 54.991 54.840 0.057 0.000 0.809 97 L CB 0.934 43.022 42.059 0.048 0.000 1.179 97 L HN 0.753 nan 8.230 nan 0.000 0.429 98 G N 1.395 110.244 108.800 0.082 0.000 3.176 98 G HA2 0.643 4.589 3.960 -0.023 0.000 0.272 98 G HA3 0.643 4.589 3.960 -0.023 0.000 0.272 98 G C -0.011 174.955 174.900 0.110 0.000 1.349 98 G CA 0.073 45.246 45.100 0.122 0.000 0.953 98 G HN 0.622 nan 8.290 nan 0.000 0.559 99 G N -0.623 108.262 108.800 0.142 0.000 2.992 99 G HA2 0.405 4.351 3.960 -0.023 0.000 0.195 99 G HA3 0.405 4.351 3.960 -0.023 0.000 0.195 99 G C 0.091 175.055 174.900 0.107 0.000 2.032 99 G CA 0.766 45.931 45.100 0.108 0.000 0.831 99 G HN 0.858 nan 8.290 nan 0.000 0.647 100 D N -2.389 118.089 120.400 0.129 0.000 2.383 100 D HA 0.152 4.778 4.640 -0.023 0.000 0.248 100 D C 0.847 177.309 176.300 0.269 0.000 1.170 100 D CA -0.450 53.659 54.000 0.182 0.000 0.977 100 D CB 0.720 41.611 40.800 0.151 0.000 1.120 100 D HN 0.443 nan 8.370 nan 0.000 0.481 101 H N -1.128 118.066 119.070 0.206 0.000 2.561 101 H HA -0.082 4.468 4.556 -0.010 0.000 0.278 101 H C 1.659 177.132 175.328 0.242 0.000 1.014 101 H CA 0.589 56.748 56.048 0.185 0.000 1.211 101 H CB 0.412 30.282 29.762 0.180 0.000 1.365 101 H HN 0.499 nan 8.280 nan 0.000 0.594 102 S N -0.041 115.880 115.700 0.368 0.000 2.419 102 S HA -0.146 4.310 4.470 -0.023 0.000 0.233 102 S C 1.907 176.644 174.600 0.229 0.000 1.016 102 S CA 0.650 59.012 58.200 0.270 0.000 0.974 102 S CB -0.109 63.256 63.200 0.275 0.000 0.786 102 S HN 0.318 nan 8.310 nan 0.000 0.492 103 M N 1.581 121.323 119.600 0.236 0.000 2.700 103 M HA 0.211 4.678 4.480 -0.023 0.000 0.249 103 M C 2.263 178.691 176.300 0.212 0.000 1.082 103 M CA 0.694 56.090 55.300 0.160 0.000 1.077 103 M CB -1.838 30.843 32.600 0.135 0.000 1.477 103 M HN 0.593 nan 8.290 nan 0.000 0.529 104 A N 0.759 123.745 122.820 0.277 0.000 1.969 104 A HA -0.104 4.202 4.320 -0.023 0.000 0.218 104 A C 2.202 179.955 177.584 0.282 0.000 1.169 104 A CA 0.919 53.150 52.037 0.323 0.000 0.635 104 A CB -0.521 18.704 19.000 0.376 0.000 0.810 104 A HN 0.435 nan 8.150 nan 0.000 0.445 105 I N -0.212 120.500 120.570 0.237 0.000 2.053 105 I HA -0.319 3.837 4.170 -0.023 0.000 0.236 105 I C 2.790 179.059 176.117 0.252 0.000 1.038 105 I CA 1.579 63.003 61.300 0.206 0.000 1.304 105 I CB -1.115 36.991 38.000 0.177 0.000 1.023 105 I HN 0.399 nan 8.210 nan 0.000 0.395 106 G N -0.208 108.771 108.800 0.298 0.000 2.545 106 G HA2 -0.365 3.581 3.960 -0.023 0.000 0.217 106 G HA3 -0.365 3.581 3.960 -0.023 0.000 0.217 106 G C 1.769 176.804 174.900 0.226 0.000 1.218 106 G CA 1.309 46.600 45.100 0.318 0.000 0.787 106 G HN 0.421 nan 8.290 nan 0.000 0.571 107 S N 0.199 116.018 115.700 0.198 0.000 2.389 107 S HA -0.161 4.295 4.470 -0.023 0.000 0.231 107 S C 2.401 177.088 174.600 0.144 0.000 1.052 107 S CA 1.679 59.996 58.200 0.194 0.000 1.053 107 S CB -0.298 63.063 63.200 0.267 0.000 0.886 107 S HN 0.389 nan 8.310 nan 0.000 0.456 108 I N 0.253 120.875 120.570 0.087 0.000 2.277 108 I HA -0.068 4.088 4.170 -0.023 0.000 0.243 108 I C 2.648 178.795 176.117 0.051 0.000 1.094 108 I CA 0.846 62.095 61.300 -0.084 0.000 1.393 108 I CB -0.595 37.365 38.000 -0.068 0.000 1.078 108 I HN 0.246 nan 8.210 nan 0.000 0.417 109 S N 1.095 116.872 115.700 0.129 0.000 2.359 109 S HA -0.197 4.259 4.470 -0.023 0.000 0.223 109 S C 2.143 176.849 174.600 0.176 0.000 1.039 109 S CA 1.757 60.053 58.200 0.160 0.000 1.042 109 S CB -0.907 62.447 63.200 0.257 0.000 0.915 109 S HN 0.649 nan 8.310 nan 0.000 0.439 110 G N 0.106 109.023 108.800 0.195 0.000 2.440 110 G HA2 -0.278 3.668 3.960 -0.023 0.000 0.218 110 G HA3 -0.278 3.668 3.960 -0.023 0.000 0.218 110 G C 1.156 176.170 174.900 0.190 0.000 1.154 110 G CA 1.208 46.407 45.100 0.165 0.000 0.767 110 G HN 0.685 nan 8.290 nan 0.000 0.552 111 H N 0.441 119.551 119.070 0.066 0.000 2.387 111 H HA 0.049 4.590 4.556 -0.025 0.000 0.299 111 H C 2.840 178.230 175.328 0.102 0.000 1.090 111 H CA 0.828 56.927 56.048 0.085 0.000 1.332 111 H CB 0.124 29.894 29.762 0.014 0.000 1.386 111 H HN 0.364 nan 8.280 nan 0.000 0.516 112 A N 1.208 124.103 122.820 0.125 0.000 1.902 112 A HA -0.193 4.113 4.320 -0.023 0.000 0.217 112 A C 2.368 179.997 177.584 0.074 0.000 1.181 112 A CA 1.390 53.455 52.037 0.048 0.000 0.623 112 A CB -0.489 18.527 19.000 0.028 0.000 0.818 112 A HN 0.442 nan 8.150 nan 0.000 0.443 113 R N -0.778 119.778 120.500 0.094 0.000 2.113 113 R HA -0.157 4.169 4.340 -0.023 0.000 0.244 113 R C 1.870 178.191 176.300 0.035 0.000 1.142 113 R CA 1.851 57.993 56.100 0.069 0.000 0.953 113 R CB -0.552 29.798 30.300 0.084 0.000 0.860 113 R HN 0.429 nan 8.270 nan 0.000 0.438 114 V N -0.958 118.987 119.914 0.052 0.000 3.052 114 V HA -0.072 4.034 4.120 -0.023 0.000 0.254 114 V C 0.042 175.949 176.094 -0.312 0.000 1.100 114 V CA 1.132 63.377 62.300 -0.091 0.000 1.112 114 V CB -0.299 31.504 31.823 -0.032 0.000 0.738 114 V HN 0.340 nan 8.190 nan 0.000 0.469 115 H N -0.125 118.986 119.070 0.069 0.000 2.439 115 H HA 0.236 4.777 4.556 -0.024 0.000 0.228 115 H C -1.917 173.393 175.328 -0.031 0.000 1.423 115 H CA -1.310 54.749 56.048 0.019 0.000 1.386 115 H CB 0.819 30.591 29.762 0.017 0.000 1.641 115 H HN 0.095 nan 8.280 nan 0.000 0.508 116 P HA -0.198 nan 4.420 nan 0.000 0.227 116 P C 0.427 177.738 177.300 0.019 0.000 1.145 116 P CA 1.263 64.377 63.100 0.025 0.000 0.769 116 P CB 0.479 32.188 31.700 0.015 0.000 0.769 117 D N -0.808 119.614 120.400 0.035 0.000 2.369 117 D HA 0.015 4.641 4.640 -0.023 0.000 0.211 117 D C 1.092 177.397 176.300 0.009 0.000 1.077 117 D CA -0.222 53.791 54.000 0.022 0.000 0.842 117 D CB -0.695 40.124 40.800 0.033 0.000 0.947 117 D HN 0.105 nan 8.370 nan 0.000 0.509 118 L N 1.401 122.615 121.223 -0.015 0.000 2.489 118 L HA 0.190 4.516 4.340 -0.023 0.000 0.285 118 L C 0.355 177.219 176.870 -0.010 0.000 1.259 118 L CA -1.492 53.316 54.840 -0.053 0.000 0.828 118 L CB -0.519 41.416 42.059 -0.207 0.000 1.094 118 L HN 0.235 nan 8.230 nan 0.000 0.524 119 C N -0.994 118.323 119.300 0.028 0.000 2.667 119 C HA 0.946 5.392 4.460 -0.023 0.000 0.323 119 C C -0.108 174.955 174.990 0.122 0.000 1.214 119 C CA -0.973 58.090 59.018 0.074 0.000 1.721 119 C CB 1.050 28.851 27.740 0.101 0.000 2.275 119 C HN 0.789 nan 8.230 nan 0.000 0.491 120 V N 2.150 122.147 119.914 0.139 0.000 2.444 120 V HA 0.445 4.551 4.120 -0.023 0.000 0.294 120 V C -0.269 175.922 176.094 0.161 0.000 1.022 120 V CA -0.258 62.167 62.300 0.207 0.000 0.850 120 V CB 1.408 33.380 31.823 0.247 0.000 0.992 120 V HN 0.820 nan 8.190 nan 0.000 0.426 121 I N 4.617 125.278 120.570 0.152 0.000 2.306 121 I HA 0.259 4.415 4.170 -0.023 0.000 0.288 121 I C -0.555 175.634 176.117 0.119 0.000 1.036 121 I CA -0.145 61.210 61.300 0.091 0.000 1.221 121 I CB 0.889 38.907 38.000 0.031 0.000 1.385 121 I HN 0.666 nan 8.210 nan 0.000 0.472 122 W N 8.727 129.961 121.300 -0.110 0.000 2.289 122 W HA 0.407 5.046 4.660 -0.035 0.000 0.342 122 W C -0.714 175.784 176.519 -0.035 0.000 0.958 122 W CA -0.712 56.589 57.345 -0.074 0.000 1.492 122 W CB 1.434 30.771 29.460 -0.205 0.000 1.336 122 W HN 0.222 nan 8.180 nan 0.000 0.371 123 V N 3.848 123.645 119.914 -0.196 0.000 2.368 123 V HA 0.445 4.551 4.120 -0.023 0.000 0.266 123 V C -0.389 175.527 176.094 -0.298 0.000 1.045 123 V CA -0.145 61.947 62.300 -0.347 0.000 0.899 123 V CB 1.124 32.389 31.823 -0.930 0.000 1.006 123 V HN 0.463 nan 8.190 nan 0.000 0.470 124 D N 3.658 124.070 120.400 0.019 0.000 2.639 124 D HA 0.617 5.243 4.640 -0.023 0.000 0.271 124 D C 0.323 176.665 176.300 0.071 0.000 1.254 124 D CA 0.008 54.081 54.000 0.122 0.000 0.810 124 D CB 2.466 43.527 40.800 0.435 0.000 1.351 124 D HN 0.524 nan 8.370 nan 0.000 0.427 125 A N 0.587 123.354 122.820 -0.088 0.000 2.220 125 A HA 0.237 4.543 4.320 -0.023 0.000 0.211 125 A C 0.117 177.425 177.584 -0.460 0.000 1.176 125 A CA 0.746 52.592 52.037 -0.319 0.000 0.834 125 A CB -0.305 18.412 19.000 -0.473 0.000 0.868 125 A HN 0.552 nan 8.150 nan 0.000 0.488 126 H N -2.767 116.365 119.070 0.103 0.000 2.797 126 H HA 0.474 5.027 4.556 -0.005 0.000 0.362 126 H C 1.215 176.575 175.328 0.055 0.000 1.183 126 H CA -0.001 56.071 56.048 0.040 0.000 1.197 126 H CB 1.078 30.868 29.762 0.047 0.000 1.835 126 H HN 0.075 nan 8.280 nan 0.000 0.567 127 T N -3.066 111.489 114.554 0.000 0.000 3.044 127 T HA -0.001 4.335 4.350 -0.023 0.000 0.255 127 T C 0.065 174.749 174.700 -0.028 0.000 1.073 127 T CA 0.351 62.288 62.100 -0.271 0.000 1.125 127 T CB -0.155 68.413 68.868 -0.500 0.000 0.908 127 T HN 0.675 nan 8.240 nan 0.000 0.480 128 D N 0.545 120.966 120.400 0.036 0.000 2.708 128 D HA -0.153 4.473 4.640 -0.023 0.000 0.236 128 D C 0.088 176.337 176.300 -0.085 0.000 1.146 128 D CA 0.412 54.418 54.000 0.010 0.000 0.662 128 D CB -1.669 39.230 40.800 0.165 0.000 1.059 128 D HN 0.568 nan 8.370 nan 0.000 0.428 129 I N -0.609 119.903 120.570 -0.097 0.000 3.762 129 I HA 0.006 4.162 4.170 -0.023 0.000 0.333 129 I C -0.009 176.038 176.117 -0.117 0.000 1.566 129 I CA -0.288 60.944 61.300 -0.113 0.000 1.129 129 I CB 0.131 38.078 38.000 -0.090 0.000 1.218 129 I HN -0.142 nan 8.210 nan 0.000 0.456 130 N N 2.172 120.812 118.700 -0.101 0.000 2.513 130 N HA 0.109 4.835 4.740 -0.023 0.000 0.268 130 N C 0.121 175.513 175.510 -0.196 0.000 1.180 130 N CA 0.295 53.280 53.050 -0.109 0.000 0.948 130 N CB 1.147 39.595 38.487 -0.066 0.000 1.083 130 N HN 0.247 nan 8.380 nan 0.000 0.455 131 T N -0.729 113.665 114.554 -0.266 0.000 2.913 131 T HA 0.279 4.615 4.350 -0.023 0.000 0.287 131 T C -1.819 172.702 174.700 -0.299 0.000 1.008 131 T CA -1.732 60.055 62.100 -0.522 0.000 1.067 131 T CB 1.533 70.075 68.868 -0.543 0.000 0.996 131 T HN 0.153 nan 8.240 nan 0.000 0.513 132 P HA -0.038 nan 4.420 nan 0.000 0.223 132 P C 0.954 178.281 177.300 0.045 0.000 1.140 132 P CA 0.932 64.042 63.100 0.016 0.000 0.783 132 P CB -0.099 31.726 31.700 0.208 0.000 0.759 133 L N -2.357 118.865 121.223 -0.003 0.000 2.554 133 L HA 0.073 4.400 4.340 -0.023 0.000 0.225 133 L C 1.971 178.830 176.870 -0.019 0.000 1.104 133 L CA 1.288 56.136 54.840 0.013 0.000 0.866 133 L CB -0.684 41.397 42.059 0.035 0.000 1.047 133 L HN 0.098 nan 8.230 nan 0.000 0.468 134 T N -5.915 108.613 114.554 -0.044 0.000 2.990 134 T HA 0.017 4.353 4.350 -0.023 0.000 0.249 134 T C 1.048 175.730 174.700 -0.029 0.000 1.039 134 T CA -0.044 62.031 62.100 -0.042 0.000 1.036 134 T CB -0.025 68.811 68.868 -0.053 0.000 0.994 134 T HN -0.018 nan 8.240 nan 0.000 0.489 135 T N 1.715 116.256 114.554 -0.021 0.000 2.932 135 T HA 0.211 4.547 4.350 -0.023 0.000 0.312 135 T C 1.200 175.903 174.700 0.005 0.000 1.071 135 T CA 0.139 62.238 62.100 -0.002 0.000 1.128 135 T CB 0.557 69.437 68.868 0.020 0.000 0.984 135 T HN 0.294 nan 8.240 nan 0.000 0.549 136 S N 2.139 117.843 115.700 0.007 0.000 2.421 136 S HA 0.083 4.539 4.470 -0.023 0.000 0.224 136 S C 1.213 175.825 174.600 0.019 0.000 1.035 136 S CA 0.426 58.631 58.200 0.008 0.000 0.953 136 S CB 0.055 63.258 63.200 0.005 0.000 0.810 136 S HN 0.892 nan 8.310 nan 0.000 0.497 137 S N -0.064 115.654 115.700 0.030 0.000 2.623 137 S HA 0.693 5.149 4.470 -0.023 0.000 0.287 137 S C 0.896 175.529 174.600 0.055 0.000 1.123 137 S CA -0.076 58.149 58.200 0.042 0.000 1.016 137 S CB 0.998 64.229 63.200 0.052 0.000 1.233 137 S HN 0.260 nan 8.310 nan 0.000 0.512 138 G N -0.308 108.531 108.800 0.065 0.000 3.342 138 G HA2 0.180 4.126 3.960 -0.023 0.000 0.252 138 G HA3 0.180 4.126 3.960 -0.023 0.000 0.252 138 G C -0.443 174.514 174.900 0.095 0.000 1.011 138 G CA -0.539 44.610 45.100 0.082 0.000 0.869 138 G HN 0.550 nan 8.290 nan 0.000 0.514 139 N N 1.537 120.293 118.700 0.094 0.000 2.417 139 N HA 0.051 4.777 4.740 -0.023 0.000 0.272 139 N C 1.294 176.921 175.510 0.195 0.000 1.304 139 N CA 0.076 53.203 53.050 0.128 0.000 0.906 139 N CB 1.600 40.197 38.487 0.184 0.000 1.135 139 N HN 0.102 nan 8.380 nan 0.000 0.483 140 L N 1.733 123.051 121.223 0.157 0.000 2.291 140 L HA -0.128 4.198 4.340 -0.023 0.000 0.214 140 L C 1.940 178.925 176.870 0.192 0.000 1.120 140 L CA 0.744 55.657 54.840 0.121 0.000 0.799 140 L CB -0.355 41.757 42.059 0.089 0.000 0.925 140 L HN 0.748 nan 8.230 nan 0.000 0.446 141 H N -2.338 116.777 119.070 0.074 0.000 2.560 141 H HA -0.011 4.540 4.556 -0.009 0.000 0.283 141 H C 1.637 177.033 175.328 0.113 0.000 1.028 141 H CA 0.554 56.674 56.048 0.119 0.000 1.221 141 H CB -0.061 29.778 29.762 0.128 0.000 1.363 141 H HN 0.220 nan 8.280 nan 0.000 0.594 142 G N -0.090 108.745 108.800 0.059 0.000 3.324 142 G HA2 0.055 4.001 3.960 -0.023 0.000 0.251 142 G HA3 0.055 4.001 3.960 -0.023 0.000 0.251 142 G C 0.803 175.694 174.900 -0.015 0.000 1.072 142 G CA -0.278 44.768 45.100 -0.089 0.000 0.787 142 G HN 0.475 nan 8.290 nan 0.000 0.537 143 Q N -0.462 119.354 119.800 0.026 0.000 2.164 143 Q HA 0.093 4.419 4.340 -0.023 0.000 0.226 143 Q C -1.285 174.759 176.000 0.073 0.000 0.813 143 Q CA -0.842 54.981 55.803 0.033 0.000 0.978 143 Q CB 0.815 29.615 28.738 0.104 0.000 1.149 143 Q HN 0.191 nan 8.270 nan 0.000 0.489 144 P HA -0.263 nan 4.420 nan 0.000 0.219 144 P C 1.420 178.734 177.300 0.024 0.000 1.161 144 P CA 1.526 64.655 63.100 0.048 0.000 0.909 144 P CB 0.058 31.848 31.700 0.149 0.000 0.793 145 V N -0.510 119.307 119.914 -0.162 0.000 2.490 145 V HA -0.241 3.865 4.120 -0.023 0.000 0.250 145 V C 2.452 178.493 176.094 -0.090 0.000 1.061 145 V CA 2.027 64.183 62.300 -0.241 0.000 1.064 145 V CB -1.870 29.705 31.823 -0.414 0.000 0.670 145 V HN 0.131 nan 8.190 nan 0.000 0.461 146 A N -0.183 122.596 122.820 -0.068 0.000 1.933 146 A HA -0.169 4.137 4.320 -0.023 0.000 0.218 146 A C 1.908 179.443 177.584 -0.082 0.000 1.175 146 A CA 1.746 53.683 52.037 -0.166 0.000 0.628 146 A CB -0.680 18.065 19.000 -0.424 0.000 0.814 146 A HN 0.500 nan 8.150 nan 0.000 0.444 147 F N -0.613 119.282 119.950 -0.091 0.000 2.748 147 F HA 0.164 4.639 4.527 -0.087 0.000 0.299 147 F C 1.632 177.422 175.800 -0.016 0.000 1.154 147 F CA 0.546 58.552 58.000 0.011 0.000 1.446 147 F CB -0.075 38.875 39.000 -0.083 0.000 1.112 147 F HN 0.095 nan 8.300 nan 0.000 0.584 148 L N -1.233 120.064 121.223 0.123 0.000 2.575 148 L HA 0.188 4.514 4.340 -0.023 0.000 0.228 148 L C 0.520 177.398 176.870 0.013 0.000 1.075 148 L CA 0.050 54.922 54.840 0.054 0.000 0.867 148 L CB 0.166 42.250 42.059 0.042 0.000 1.097 148 L HN -0.109 nan 8.230 nan 0.000 0.485 149 L N 0.884 122.108 121.223 0.001 0.000 2.367 149 L HA 0.095 4.421 4.340 -0.023 0.000 0.275 149 L C 1.205 178.075 176.870 -0.001 0.000 1.129 149 L CA 0.050 54.884 54.840 -0.010 0.000 0.839 149 L CB 1.387 43.433 42.059 -0.022 0.000 1.133 149 L HN 0.113 nan 8.230 nan 0.000 0.453 150 K N 1.935 122.330 120.400 -0.008 0.000 2.025 150 K HA -0.167 4.139 4.320 -0.023 0.000 0.207 150 K C 1.448 178.041 176.600 -0.012 0.000 1.049 150 K CA 1.375 57.654 56.287 -0.014 0.000 0.933 150 K CB 0.078 32.569 32.500 -0.015 0.000 0.714 150 K HN 0.526 nan 8.250 nan 0.000 0.438 151 E N 0.648 120.843 120.200 -0.009 0.000 2.393 151 E HA -0.162 4.174 4.350 -0.023 0.000 0.201 151 E C 1.069 177.673 176.600 0.006 0.000 1.025 151 E CA 0.743 57.139 56.400 -0.007 0.000 0.856 151 E CB 0.013 29.706 29.700 -0.011 0.000 0.771 151 E HN 0.076 nan 8.360 nan 0.000 0.526 152 L N -0.015 121.223 121.223 0.025 0.000 2.640 152 L HA 0.135 4.461 4.340 -0.023 0.000 0.230 152 L C 0.479 177.406 176.870 0.095 0.000 1.123 152 L CA 0.157 55.047 54.840 0.083 0.000 0.900 152 L CB -0.085 42.033 42.059 0.098 0.000 1.146 152 L HN -0.145 nan 8.230 nan 0.000 0.484 153 K N 0.183 120.579 120.400 -0.006 0.000 2.453 153 K HA 0.258 4.564 4.320 -0.023 0.000 0.280 153 K C 1.335 177.844 176.600 -0.152 0.000 1.045 153 K CA 1.084 57.303 56.287 -0.112 0.000 1.059 153 K CB -0.112 32.333 32.500 -0.092 0.000 0.901 153 K HN 0.294 nan 8.250 nan 0.000 0.475 154 G N 3.929 112.542 108.800 -0.311 0.000 2.225 154 G HA2 -0.267 3.679 3.960 -0.023 0.000 0.254 154 G HA3 -0.267 3.679 3.960 -0.023 0.000 0.254 154 G C 0.660 175.460 174.900 -0.166 0.000 0.988 154 G CA 0.235 45.182 45.100 -0.255 0.000 0.625 154 G HN 0.625 nan 8.290 nan 0.000 0.527 155 K N 0.009 120.380 120.400 -0.049 0.000 2.555 155 K HA 0.252 4.558 4.320 -0.023 0.000 0.193 155 K C 0.477 177.227 176.600 0.249 0.000 1.032 155 K CA 1.066 57.422 56.287 0.115 0.000 1.004 155 K CB -0.604 31.998 32.500 0.171 0.000 0.804 155 K HN 0.928 nan 8.250 nan 0.000 0.496 156 F N -1.315 118.581 119.950 -0.089 0.000 2.688 156 F HA 0.436 4.991 4.527 0.046 0.000 0.308 156 F C -3.005 172.763 175.800 -0.054 0.000 1.117 156 F CA -3.260 54.696 58.000 -0.074 0.000 0.976 156 F CB 0.221 39.146 39.000 -0.124 0.000 1.291 156 F HN -0.265 nan 8.300 nan 0.000 0.439 157 P HA 0.033 nan 4.420 nan 0.000 0.267 157 P C -0.596 176.657 177.300 -0.078 0.000 1.201 157 P CA 0.124 63.275 63.100 0.084 0.000 0.775 157 P CB 0.747 32.662 31.700 0.359 0.000 0.854 158 D N 0.254 120.582 120.400 -0.120 0.000 2.382 158 D HA 0.154 4.780 4.640 -0.023 0.000 0.240 158 D C -0.045 176.080 176.300 -0.292 0.000 1.146 158 D CA 0.200 54.078 54.000 -0.204 0.000 0.897 158 D CB 0.809 41.535 40.800 -0.122 0.000 1.197 158 D HN 0.029 nan 8.370 nan 0.000 0.432 159 V N 2.681 122.469 119.914 -0.210 0.000 2.495 159 V HA 0.203 4.309 4.120 -0.023 0.000 0.298 159 V C -2.215 173.868 176.094 -0.018 0.000 1.031 159 V CA -1.884 60.225 62.300 -0.319 0.000 0.871 159 V CB 1.747 33.599 31.823 0.047 0.000 0.988 159 V HN 0.341 nan 8.190 nan 0.000 0.432 160 P HA 0.098 nan 4.420 nan 0.000 0.225 160 P C 0.950 178.299 177.300 0.081 0.000 1.054 160 P CA 1.658 64.762 63.100 0.008 0.000 1.244 160 P CB -0.270 31.454 31.700 0.040 0.000 1.310 161 G N 1.045 109.887 108.800 0.069 0.000 2.296 161 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.188 161 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.188 161 G C 0.443 175.319 174.900 -0.040 0.000 1.000 161 G CA -0.541 44.538 45.100 -0.035 0.000 0.672 161 G HN 0.377 nan 8.290 nan 0.000 0.483 162 F N 2.703 122.734 119.950 0.135 0.000 2.641 162 F HA 0.247 4.781 4.527 0.011 0.000 0.302 162 F C 2.340 177.984 175.800 -0.260 0.000 1.098 162 F CA 0.778 58.723 58.000 -0.093 0.000 1.318 162 F CB 0.567 39.630 39.000 0.105 0.000 1.035 162 F HN 0.209 nan 8.300 nan 0.000 0.551 163 S N 0.955 116.702 115.700 0.079 0.000 2.365 163 S HA -0.270 4.186 4.470 -0.023 0.000 0.225 163 S C 1.902 176.501 174.600 -0.001 0.000 1.039 163 S CA 1.509 59.736 58.200 0.045 0.000 1.033 163 S CB -1.227 62.036 63.200 0.105 0.000 0.887 163 S HN 0.718 nan 8.310 nan 0.000 0.447 164 W N 2.520 123.848 121.300 0.046 0.000 2.538 164 W HA 0.216 4.863 4.660 -0.021 0.000 0.254 164 W C -0.166 176.393 176.519 0.067 0.000 1.249 164 W CA -0.152 57.215 57.345 0.037 0.000 1.253 164 W CB -1.276 28.188 29.460 0.007 0.000 1.130 164 W HN 0.018 nan 8.180 nan 0.000 0.618 165 V N 2.893 122.330 119.914 -0.796 0.000 2.614 165 V HA 0.182 4.288 4.120 -0.023 0.000 0.291 165 V C 0.295 176.255 176.094 -0.223 0.000 1.049 165 V CA 0.409 62.309 62.300 -0.665 0.000 1.038 165 V CB 1.151 32.571 31.823 -0.671 0.000 0.980 165 V HN -0.036 nan 8.190 nan 0.000 0.481 166 T N 6.154 120.639 114.554 -0.116 0.000 2.991 166 T HA 0.308 4.644 4.350 -0.023 0.000 0.347 166 T C -2.531 172.150 174.700 -0.031 0.000 1.122 166 T CA -1.084 60.986 62.100 -0.050 0.000 1.062 166 T CB 1.135 70.000 68.868 -0.005 0.000 1.043 166 T HN 0.462 nan 8.240 nan 0.000 0.491 167 P HA -0.079 nan 4.420 nan 0.000 0.235 167 P C 1.088 178.383 177.300 -0.009 0.000 1.068 167 P CA 0.081 63.171 63.100 -0.016 0.000 0.934 167 P CB -0.345 31.340 31.700 -0.025 0.000 0.863 168 C N 3.921 123.222 119.300 0.000 0.000 2.505 168 C HA 0.147 4.593 4.460 -0.023 0.000 0.279 168 C C 1.248 176.236 174.990 -0.002 0.000 1.316 168 C CA 0.012 59.032 59.018 0.003 0.000 1.720 168 C CB -0.960 26.786 27.740 0.011 0.000 2.050 168 C HN 0.486 nan 8.230 nan 0.000 0.493 169 I N 1.914 122.482 120.570 -0.004 0.000 2.750 169 I HA 0.665 4.821 4.170 -0.023 0.000 0.308 169 I C -0.158 175.955 176.117 -0.007 0.000 1.016 169 I CA -0.700 60.597 61.300 -0.005 0.000 1.098 169 I CB 1.238 39.236 38.000 -0.004 0.000 1.279 169 I HN 0.407 nan 8.210 nan 0.000 0.454 170 S N 2.788 118.485 115.700 -0.004 0.000 2.745 170 S HA 0.723 5.180 4.470 -0.023 0.000 0.292 170 S C 0.998 175.600 174.600 0.004 0.000 1.133 170 S CA -0.200 57.998 58.200 -0.004 0.000 0.998 170 S CB 1.401 64.599 63.200 -0.004 0.000 1.087 170 S HN 1.070 nan 8.310 nan 0.000 0.551 171 A N -0.059 122.765 122.820 0.006 0.000 2.225 171 A HA 0.068 4.374 4.320 -0.023 0.000 0.215 171 A C 1.669 179.295 177.584 0.069 0.000 1.164 171 A CA 1.116 53.166 52.037 0.022 0.000 0.710 171 A CB -0.682 18.326 19.000 0.014 0.000 0.780 171 A HN 0.631 nan 8.150 nan 0.000 0.473 172 K N 0.063 120.501 120.400 0.065 0.000 2.374 172 K HA 0.086 4.392 4.320 -0.023 0.000 0.196 172 K C 0.127 176.789 176.600 0.105 0.000 1.023 172 K CA 0.568 56.914 56.287 0.098 0.000 1.103 172 K CB 0.306 32.809 32.500 0.005 0.000 0.848 172 K HN 0.434 nan 8.250 nan 0.000 0.528 173 D N -0.584 119.872 120.400 0.092 0.000 2.433 173 D HA 0.100 4.726 4.640 -0.023 0.000 0.211 173 D C 0.027 176.394 176.300 0.112 0.000 1.114 173 D CA -0.017 54.037 54.000 0.090 0.000 0.837 173 D CB 1.087 41.910 40.800 0.037 0.000 0.984 173 D HN 0.168 nan 8.370 nan 0.000 0.505 174 I N 0.938 121.563 120.570 0.091 0.000 2.603 174 I HA 0.364 4.520 4.170 -0.023 0.000 0.300 174 I C -1.467 174.641 176.117 -0.015 0.000 1.017 174 I CA -0.757 60.545 61.300 0.004 0.000 1.098 174 I CB 2.161 40.074 38.000 -0.144 0.000 1.279 174 I HN -0.401 nan 8.210 nan 0.000 0.437 175 V N 6.872 126.755 119.914 -0.051 0.000 2.612 175 V HA 0.345 4.451 4.120 -0.023 0.000 0.301 175 V C -1.012 175.096 176.094 0.023 0.000 1.059 175 V CA -0.528 61.765 62.300 -0.012 0.000 0.886 175 V CB 1.552 33.413 31.823 0.062 0.000 1.007 175 V HN 0.575 nan 8.190 nan 0.000 0.426 176 Y N 4.421 124.819 120.300 0.164 0.000 2.298 176 Y HA 0.701 5.227 4.550 -0.039 0.000 0.329 176 Y C 0.414 176.454 175.900 0.232 0.000 1.293 176 Y CA -0.555 57.669 58.100 0.207 0.000 1.388 176 Y CB 1.167 39.718 38.460 0.151 0.000 1.309 176 Y HN 0.414 nan 8.280 nan 0.000 0.544 177 I N 0.603 121.390 120.570 0.361 0.000 2.651 177 I HA 0.341 4.497 4.170 -0.023 0.000 0.287 177 I C 0.140 176.322 176.117 0.108 0.000 1.244 177 I CA -0.272 61.150 61.300 0.203 0.000 1.061 177 I CB 1.980 40.005 38.000 0.041 0.000 1.286 177 I HN 0.774 nan 8.210 nan 0.000 0.434 178 G N 5.016 113.872 108.800 0.093 0.000 2.184 178 G HA2 -0.174 3.772 3.960 -0.023 0.000 0.206 178 G HA3 -0.174 3.772 3.960 -0.023 0.000 0.206 178 G C 0.086 174.982 174.900 -0.007 0.000 0.995 178 G CA -0.655 44.462 45.100 0.028 0.000 0.651 178 G HN 0.462 nan 8.290 nan 0.000 0.511 179 L N 0.344 121.560 121.223 -0.013 0.000 2.559 179 L HA 0.338 4.664 4.340 -0.023 0.000 0.282 179 L C 1.724 178.517 176.870 -0.129 0.000 1.232 179 L CA 1.325 56.095 54.840 -0.116 0.000 0.885 179 L CB 0.385 42.302 42.059 -0.235 0.000 1.131 179 L HN 0.591 nan 8.230 nan 0.000 0.498 180 R N 0.068 120.476 120.500 -0.153 0.000 2.435 180 R HA 0.153 4.479 4.340 -0.023 0.000 0.276 180 R C -0.618 175.615 176.300 -0.110 0.000 0.866 180 R CA -0.403 55.623 56.100 -0.123 0.000 1.085 180 R CB 0.289 30.536 30.300 -0.089 0.000 1.751 180 R HN 0.504 nan 8.270 nan 0.000 0.463 181 D N 1.572 121.907 120.400 -0.110 0.000 2.378 181 D HA 0.288 4.914 4.640 -0.023 0.000 0.265 181 D C -1.327 174.983 176.300 0.016 0.000 1.229 181 D CA -0.344 53.649 54.000 -0.012 0.000 0.914 181 D CB 1.804 42.662 40.800 0.096 0.000 1.140 181 D HN 0.074 nan 8.370 nan 0.000 0.516 182 V N 2.892 122.768 119.914 -0.064 0.000 2.459 182 V HA 0.409 4.515 4.120 -0.023 0.000 0.295 182 V C 0.264 176.327 176.094 -0.052 0.000 1.029 182 V CA -0.993 61.260 62.300 -0.078 0.000 0.874 182 V CB 1.820 33.544 31.823 -0.165 0.000 0.985 182 V HN 0.365 nan 8.190 nan 0.000 0.438 183 D N 5.330 125.714 120.400 -0.027 0.000 2.339 183 D HA 0.215 4.842 4.640 -0.023 0.000 0.245 183 D C -1.572 174.734 176.300 0.010 0.000 1.115 183 D CA -1.477 52.516 54.000 -0.013 0.000 0.917 183 D CB 1.567 42.359 40.800 -0.014 0.000 1.192 183 D HN 0.228 nan 8.370 nan 0.000 0.428 184 P HA -0.143 nan 4.420 nan 0.000 0.215 184 P C 1.447 178.796 177.300 0.081 0.000 1.157 184 P CA 1.531 64.664 63.100 0.055 0.000 0.874 184 P CB 0.158 31.869 31.700 0.019 0.000 0.790 185 G N -0.121 108.698 108.800 0.030 0.000 2.440 185 G HA2 -0.271 3.675 3.960 -0.023 0.000 0.218 185 G HA3 -0.271 3.675 3.960 -0.023 0.000 0.218 185 G C 1.465 176.411 174.900 0.076 0.000 1.154 185 G CA 0.751 45.871 45.100 0.033 0.000 0.767 185 G HN 0.293 nan 8.290 nan 0.000 0.552 186 E N -0.676 119.544 120.200 0.033 0.000 2.077 186 E HA -0.153 4.183 4.350 -0.023 0.000 0.193 186 E C 2.108 178.728 176.600 0.034 0.000 0.989 186 E CA 0.761 57.162 56.400 0.001 0.000 0.800 186 E CB -0.316 29.354 29.700 -0.049 0.000 0.746 186 E HN 0.659 nan 8.360 nan 0.000 0.452 187 H N -0.459 118.584 119.070 -0.045 0.000 2.353 187 H HA -0.185 4.353 4.556 -0.030 0.000 0.300 187 H C 2.119 177.452 175.328 0.009 0.000 1.090 187 H CA 1.430 57.444 56.048 -0.057 0.000 1.327 187 H CB -0.010 29.724 29.762 -0.047 0.000 1.383 187 H HN 0.173 nan 8.280 nan 0.000 0.508 188 Y N 1.591 121.831 120.300 -0.099 0.000 1.993 188 Y HA -0.325 4.205 4.550 -0.033 0.000 0.267 188 Y C 2.589 178.408 175.900 -0.135 0.000 1.155 188 Y CA 2.213 60.226 58.100 -0.145 0.000 1.105 188 Y CB -0.818 37.601 38.460 -0.070 0.000 0.960 188 Y HN 0.151 nan 8.280 nan 0.000 0.486 189 I N 0.578 121.140 120.570 -0.014 0.000 2.065 189 I HA -0.411 3.745 4.170 -0.023 0.000 0.236 189 I C 2.606 178.641 176.117 -0.136 0.000 1.028 189 I CA 2.497 63.743 61.300 -0.089 0.000 1.299 189 I CB -0.962 37.035 38.000 -0.005 0.000 1.015 189 I HN 0.494 nan 8.210 nan 0.000 0.396 190 I N -0.972 119.549 120.570 -0.082 0.000 2.315 190 I HA -0.276 3.880 4.170 -0.023 0.000 0.251 190 I C 2.343 178.436 176.117 -0.040 0.000 1.125 190 I CA 1.648 62.935 61.300 -0.021 0.000 1.392 190 I CB -0.513 37.493 38.000 0.011 0.000 1.065 190 I HN 0.166 nan 8.210 nan 0.000 0.424 191 K N 1.013 121.313 120.400 -0.166 0.000 2.116 191 K HA 0.009 4.315 4.320 -0.023 0.000 0.203 191 K C 2.196 178.659 176.600 -0.228 0.000 1.052 191 K CA 1.653 57.816 56.287 -0.206 0.000 0.952 191 K CB -0.684 31.582 32.500 -0.390 0.000 0.729 191 K HN 0.391 nan 8.250 nan 0.000 0.446 192 T N 1.656 116.013 114.554 -0.329 0.000 2.777 192 T HA -0.053 4.283 4.350 -0.023 0.000 0.266 192 T C 1.400 175.991 174.700 -0.183 0.000 1.040 192 T CA 0.849 62.752 62.100 -0.330 0.000 1.141 192 T CB -0.010 68.541 68.868 -0.528 0.000 0.868 192 T HN -0.044 nan 8.240 nan 0.000 0.444 193 L N 0.865 122.007 121.223 -0.135 0.000 2.612 193 L HA 0.356 4.682 4.340 -0.023 0.000 0.230 193 L C 1.529 178.370 176.870 -0.048 0.000 1.140 193 L CA 0.113 54.909 54.840 -0.073 0.000 0.896 193 L CB -1.082 40.950 42.059 -0.045 0.000 1.065 193 L HN 0.349 nan 8.230 nan 0.000 0.447 194 G N 1.040 109.800 108.800 -0.066 0.000 2.369 194 G HA2 -0.298 3.648 3.960 -0.023 0.000 0.286 194 G HA3 -0.298 3.648 3.960 -0.023 0.000 0.286 194 G C 0.228 175.109 174.900 -0.031 0.000 0.938 194 G CA 0.102 45.168 45.100 -0.058 0.000 1.271 194 G HN 0.341 nan 8.290 nan 0.000 0.488 195 I N 0.009 120.576 120.570 -0.005 0.000 2.365 195 I HA 0.262 4.418 4.170 -0.023 0.000 0.291 195 I C 0.743 176.810 176.117 -0.082 0.000 1.004 195 I CA -0.995 60.323 61.300 0.030 0.000 1.311 195 I CB 1.312 39.394 38.000 0.138 0.000 1.401 195 I HN 0.107 nan 8.210 nan 0.000 0.491 196 K N 6.750 127.015 120.400 -0.224 0.000 2.382 196 K HA 0.218 4.524 4.320 -0.023 0.000 0.275 196 K C -1.133 175.284 176.600 -0.305 0.000 1.009 196 K CA 0.409 56.364 56.287 -0.554 0.000 0.970 196 K CB 0.341 32.178 32.500 -1.106 0.000 0.934 196 K HN 0.448 nan 8.250 nan 0.000 0.479 197 Y N 0.597 120.649 120.300 -0.413 0.000 2.677 197 Y HA 0.587 5.126 4.550 -0.019 0.000 0.334 197 Y C -1.670 173.908 175.900 -0.537 0.000 1.196 197 Y CA -1.873 56.097 58.100 -0.216 0.000 1.059 197 Y CB 0.762 39.208 38.460 -0.023 0.000 1.315 197 Y HN 0.319 nan 8.280 nan 0.000 0.455 198 F N 1.936 122.077 119.950 0.319 0.000 2.810 198 F HA 0.536 5.048 4.527 -0.025 0.000 0.373 198 F C 0.155 176.037 175.800 0.136 0.000 1.174 198 F CA -0.658 57.453 58.000 0.184 0.000 1.141 198 F CB 1.649 40.682 39.000 0.055 0.000 1.420 198 F HN 0.723 nan 8.300 nan 0.000 0.518 199 S N 2.158 117.996 115.700 0.230 0.000 2.624 199 S HA 0.228 4.684 4.470 -0.023 0.000 0.263 199 S C 1.468 176.116 174.600 0.081 0.000 1.287 199 S CA -0.807 57.426 58.200 0.055 0.000 0.990 199 S CB 0.842 63.996 63.200 -0.076 0.000 0.950 199 S HN 0.494 nan 8.310 nan 0.000 0.561 200 M N 1.490 121.107 119.600 0.027 0.000 2.195 200 M HA -0.097 4.369 4.480 -0.023 0.000 0.260 200 M C 2.515 178.838 176.300 0.039 0.000 1.066 200 M CA 2.166 57.484 55.300 0.031 0.000 1.089 200 M CB -2.483 30.122 32.600 0.008 0.000 1.377 200 M HN 1.046 nan 8.290 nan 0.000 0.411 201 T N -1.695 112.877 114.554 0.031 0.000 2.788 201 T HA -0.147 4.189 4.350 -0.023 0.000 0.268 201 T C 1.639 176.377 174.700 0.064 0.000 1.044 201 T CA 1.623 63.744 62.100 0.034 0.000 1.139 201 T CB -0.123 68.757 68.868 0.019 0.000 0.867 201 T HN 0.274 nan 8.240 nan 0.000 0.454 202 E N 0.755 121.019 120.200 0.107 0.000 2.107 202 E HA 0.053 4.389 4.350 -0.023 0.000 0.191 202 E C 2.370 179.059 176.600 0.148 0.000 0.982 202 E CA 0.760 57.252 56.400 0.154 0.000 0.809 202 E CB -0.500 29.352 29.700 0.254 0.000 0.756 202 E HN 0.429 nan 8.360 nan 0.000 0.459 203 V N 1.608 121.596 119.914 0.123 0.000 2.407 203 V HA -0.240 3.866 4.120 -0.023 0.000 0.248 203 V C 1.500 177.612 176.094 0.029 0.000 1.055 203 V CA 1.831 64.166 62.300 0.058 0.000 1.049 203 V CB -0.451 31.394 31.823 0.036 0.000 0.662 203 V HN 0.229 nan 8.190 nan 0.000 0.455 204 D N 0.086 120.507 120.400 0.035 0.000 2.097 204 D HA -0.175 4.451 4.640 -0.023 0.000 0.195 204 D C 2.148 178.459 176.300 0.019 0.000 0.989 204 D CA 1.536 55.548 54.000 0.021 0.000 0.827 204 D CB -0.124 40.689 40.800 0.021 0.000 0.966 204 D HN 0.445 nan 8.370 nan 0.000 0.456 205 K N 0.627 121.046 120.400 0.033 0.000 1.985 205 K HA -0.094 4.212 4.320 -0.023 0.000 0.210 205 K C 2.301 178.917 176.600 0.026 0.000 1.047 205 K CA 0.924 57.230 56.287 0.031 0.000 0.932 205 K CB -0.128 32.398 32.500 0.044 0.000 0.716 205 K HN 0.084 nan 8.250 nan 0.000 0.439 206 L N -0.227 121.019 121.223 0.038 0.000 2.162 206 L HA 0.156 4.482 4.340 -0.023 0.000 0.205 206 L C 0.975 177.834 176.870 -0.018 0.000 1.086 206 L CA 0.414 55.267 54.840 0.022 0.000 0.778 206 L CB -0.526 41.564 42.059 0.051 0.000 0.928 206 L HN 0.568 nan 8.230 nan 0.000 0.446 207 G N 0.101 108.881 108.800 -0.034 0.000 2.712 207 G HA2 -0.206 3.740 3.960 -0.023 0.000 0.686 207 G HA3 -0.206 3.740 3.960 -0.023 0.000 0.686 207 G C -0.015 174.812 174.900 -0.121 0.000 1.181 207 G CA -0.296 44.757 45.100 -0.079 0.000 0.762 207 G HN -0.001 nan 8.290 nan 0.000 0.641 208 I N 2.319 122.790 120.570 -0.164 0.000 2.423 208 I HA 0.030 4.186 4.170 -0.023 0.000 0.254 208 I C 2.552 178.557 176.117 -0.187 0.000 1.151 208 I CA 3.057 64.255 61.300 -0.170 0.000 1.421 208 I CB -0.604 37.302 38.000 -0.157 0.000 1.079 208 I HN 0.954 nan 8.210 nan 0.000 0.431 209 G N 0.075 108.690 108.800 -0.309 0.000 2.552 209 G HA2 -0.384 3.562 3.960 -0.023 0.000 0.216 209 G HA3 -0.384 3.562 3.960 -0.023 0.000 0.216 209 G C 1.726 176.612 174.900 -0.023 0.000 1.240 209 G CA 1.127 46.114 45.100 -0.188 0.000 0.796 209 G HN 0.329 nan 8.290 nan 0.000 0.568 210 K N 0.242 120.609 120.400 -0.055 0.000 2.103 210 K HA -0.036 4.270 4.320 -0.023 0.000 0.207 210 K C 2.551 179.083 176.600 -0.113 0.000 1.048 210 K CA 1.324 57.590 56.287 -0.035 0.000 0.930 210 K CB -0.735 31.757 32.500 -0.013 0.000 0.716 210 K HN 0.195 nan 8.250 nan 0.000 0.444 211 V N 0.764 120.546 119.914 -0.220 0.000 2.231 211 V HA -0.345 3.762 4.120 -0.023 0.000 0.248 211 V C 2.404 178.130 176.094 -0.613 0.000 1.054 211 V CA 2.146 64.101 62.300 -0.575 0.000 1.015 211 V CB -0.515 30.970 31.823 -0.563 0.000 0.638 211 V HN 0.348 nan 8.190 nan 0.000 0.444 212 M N -0.591 118.787 119.600 -0.369 0.000 2.108 212 M HA -0.183 4.283 4.480 -0.023 0.000 0.261 212 M C 2.143 178.230 176.300 -0.355 0.000 1.066 212 M CA 1.592 56.614 55.300 -0.464 0.000 1.107 212 M CB -1.404 31.059 32.600 -0.229 0.000 1.356 212 M HN 0.491 nan 8.290 nan 0.000 0.406 213 E N 0.281 120.445 120.200 -0.060 0.000 2.049 213 E HA -0.223 4.113 4.350 -0.023 0.000 0.198 213 E C 1.943 178.587 176.600 0.074 0.000 1.007 213 E CA 1.589 58.045 56.400 0.093 0.000 0.809 213 E CB 0.075 29.825 29.700 0.082 0.000 0.749 213 E HN 0.546 nan 8.360 nan 0.000 0.450 214 E N -0.738 119.462 120.200 0.001 0.000 2.072 214 E HA -0.167 4.169 4.350 -0.023 0.000 0.191 214 E C 2.272 178.963 176.600 0.151 0.000 0.985 214 E CA 1.599 58.064 56.400 0.108 0.000 0.801 214 E CB -0.112 29.711 29.700 0.205 0.000 0.750 214 E HN 0.404 nan 8.360 nan 0.000 0.452 215 T N -0.752 113.772 114.554 -0.051 0.000 2.821 215 T HA -0.139 4.197 4.350 -0.023 0.000 0.267 215 T C 1.697 176.469 174.700 0.120 0.000 1.046 215 T CA 0.799 62.917 62.100 0.031 0.000 1.139 215 T CB -0.314 68.429 68.868 -0.208 0.000 0.871 215 T HN -0.039 nan 8.240 nan 0.000 0.454 216 F N 2.815 122.817 119.950 0.086 0.000 2.113 216 F HA 0.026 4.540 4.527 -0.022 0.000 0.297 216 F C 3.176 179.030 175.800 0.089 0.000 1.103 216 F CA 0.825 58.867 58.000 0.070 0.000 1.248 216 F CB -1.260 37.755 39.000 0.025 0.000 0.999 216 F HN 0.416 nan 8.300 nan 0.000 0.475 217 S N -0.427 115.448 115.700 0.291 0.000 2.359 217 S HA -0.330 4.126 4.470 -0.023 0.000 0.224 217 S C 2.094 176.805 174.600 0.186 0.000 1.035 217 S CA 1.368 59.684 58.200 0.193 0.000 1.018 217 S CB -1.674 61.621 63.200 0.159 0.000 0.876 217 S HN 0.477 nan 8.310 nan 0.000 0.448 218 Y N 2.072 122.438 120.300 0.110 0.000 2.128 218 Y HA -0.011 4.526 4.550 -0.023 0.000 0.284 218 Y C 2.029 177.975 175.900 0.078 0.000 1.154 218 Y CA 1.866 60.017 58.100 0.084 0.000 1.149 218 Y CB -0.250 38.266 38.460 0.094 0.000 0.976 218 Y HN 0.248 nan 8.280 nan 0.000 0.505 219 L N -0.526 120.863 121.223 0.276 0.000 2.477 219 L HA 0.041 4.367 4.340 -0.023 0.000 0.220 219 L C 0.908 177.829 176.870 0.086 0.000 1.106 219 L CA 0.325 55.263 54.840 0.162 0.000 0.851 219 L CB 0.104 42.331 42.059 0.279 0.000 0.994 219 L HN 0.256 nan 8.230 nan 0.000 0.462 220 L N -1.728 119.561 121.223 0.110 0.000 3.229 220 L HA 0.318 4.644 4.340 -0.023 0.000 0.286 220 L C 1.933 178.821 176.870 0.029 0.000 1.239 220 L CA -0.091 54.785 54.840 0.059 0.000 1.035 220 L CB 0.219 42.315 42.059 0.062 0.000 1.408 220 L HN 0.043 nan 8.230 nan 0.000 0.593 221 G N 0.921 109.735 108.800 0.023 0.000 2.552 221 G HA2 -0.211 3.735 3.960 -0.023 0.000 0.216 221 G HA3 -0.211 3.735 3.960 -0.023 0.000 0.216 221 G C 1.574 176.469 174.900 -0.009 0.000 1.240 221 G CA 0.648 45.755 45.100 0.011 0.000 0.796 221 G HN 0.197 nan 8.290 nan 0.000 0.568 222 R N -0.150 120.333 120.500 -0.029 0.000 2.107 222 R HA 0.074 4.400 4.340 -0.023 0.000 0.223 222 R C 0.468 176.755 176.300 -0.021 0.000 1.138 222 R CA 1.007 57.090 56.100 -0.028 0.000 0.900 222 R CB -0.163 30.112 30.300 -0.042 0.000 0.814 222 R HN 0.127 nan 8.270 nan 0.000 0.437 223 K N 1.478 121.865 120.400 -0.022 0.000 2.118 223 K HA 0.234 4.540 4.320 -0.023 0.000 0.254 223 K C -0.697 175.897 176.600 -0.010 0.000 0.961 223 K CA -0.729 55.550 56.287 -0.014 0.000 0.876 223 K CB 1.581 34.074 32.500 -0.012 0.000 1.077 223 K HN -0.178 nan 8.250 nan 0.000 0.440 224 K N 3.078 123.471 120.400 -0.010 0.000 2.267 224 K HA 0.170 4.476 4.320 -0.023 0.000 0.282 224 K C 0.205 176.802 176.600 -0.005 0.000 1.078 224 K CA -0.346 55.933 56.287 -0.014 0.000 0.903 224 K CB 0.627 33.111 32.500 -0.027 0.000 1.111 224 K HN 0.506 nan 8.250 nan 0.000 0.475 225 R N 2.435 122.936 120.500 0.002 0.000 2.923 225 R HA 0.640 4.966 4.340 -0.023 0.000 0.252 225 R C -2.617 173.680 176.300 -0.005 0.000 1.130 225 R CA -2.329 53.775 56.100 0.007 0.000 1.043 225 R CB -0.251 30.056 30.300 0.013 0.000 1.205 225 R HN 0.166 nan 8.270 nan 0.000 0.495 226 P HA 0.266 nan 4.420 nan 0.000 0.275 226 P C -0.571 176.729 177.300 -0.000 0.000 1.228 226 P CA -0.108 62.958 63.100 -0.056 0.000 0.786 226 P CB 0.535 32.120 31.700 -0.193 0.000 0.927 227 I N 2.262 122.864 120.570 0.054 0.000 2.412 227 I HA 0.295 4.451 4.170 -0.023 0.000 0.296 227 I C 0.168 176.404 176.117 0.197 0.000 0.987 227 I CA -0.588 60.778 61.300 0.111 0.000 1.180 227 I CB 1.174 39.239 38.000 0.108 0.000 1.340 227 I HN 0.405 nan 8.210 nan 0.000 0.455 228 H N 6.353 125.491 119.070 0.114 0.000 2.685 228 H HA 0.403 4.942 4.556 -0.028 0.000 0.307 228 H C -1.305 174.107 175.328 0.141 0.000 1.017 228 H CA -0.723 55.435 56.048 0.183 0.000 1.237 228 H CB 1.102 30.975 29.762 0.185 0.000 1.409 228 H HN 0.383 nan 8.280 nan 0.000 0.488 229 L N 4.750 125.822 121.223 -0.252 0.000 2.268 229 L HA 0.346 4.672 4.340 -0.023 0.000 0.289 229 L C -0.391 176.295 176.870 -0.306 0.000 1.064 229 L CA 0.158 54.882 54.840 -0.194 0.000 0.824 229 L CB 0.600 42.599 42.059 -0.101 0.000 1.202 229 L HN 0.581 nan 8.230 nan 0.000 0.433 230 S N 5.717 121.276 115.700 -0.236 0.000 2.466 230 S HA 0.383 4.839 4.470 -0.023 0.000 0.313 230 S C -0.744 173.674 174.600 -0.304 0.000 1.078 230 S CA -0.482 57.571 58.200 -0.245 0.000 1.115 230 S CB -0.299 62.762 63.200 -0.231 0.000 1.006 230 S HN 0.410 nan 8.310 nan 0.000 0.487 231 F N 4.816 124.578 119.950 -0.313 0.000 2.350 231 F HA 0.361 4.874 4.527 -0.024 0.000 0.365 231 F C 0.242 175.806 175.800 -0.394 0.000 1.122 231 F CA -1.493 56.331 58.000 -0.293 0.000 1.139 231 F CB 0.676 39.556 39.000 -0.200 0.000 1.220 231 F HN 0.451 nan 8.300 nan 0.000 0.499 232 D N 4.769 125.091 120.400 -0.130 0.000 2.277 232 D HA 0.048 4.674 4.640 -0.023 0.000 0.249 232 D C 0.977 177.410 176.300 0.222 0.000 1.134 232 D CA 0.053 53.934 54.000 -0.199 0.000 0.863 232 D CB 1.928 42.629 40.800 -0.166 0.000 1.143 232 D HN 0.452 nan 8.370 nan 0.000 0.458 233 V N 3.689 123.684 119.914 0.134 0.000 2.594 233 V HA -0.245 3.861 4.120 -0.023 0.000 0.253 233 V C 1.456 177.657 176.094 0.179 0.000 1.069 233 V CA 2.243 64.628 62.300 0.142 0.000 1.082 233 V CB -0.408 31.424 31.823 0.015 0.000 0.680 233 V HN 0.672 nan 8.190 nan 0.000 0.469 234 D N -0.443 120.047 120.400 0.150 0.000 2.378 234 D HA 0.004 4.630 4.640 -0.023 0.000 0.227 234 D C 1.885 178.253 176.300 0.113 0.000 1.012 234 D CA 0.945 55.030 54.000 0.142 0.000 0.905 234 D CB -0.551 40.360 40.800 0.184 0.000 0.895 234 D HN 0.381 nan 8.370 nan 0.000 0.532 235 G N 0.151 109.043 108.800 0.152 0.000 2.422 235 G HA2 -0.044 3.902 3.960 -0.023 0.000 0.218 235 G HA3 -0.044 3.902 3.960 -0.023 0.000 0.218 235 G C 0.812 175.793 174.900 0.135 0.000 1.140 235 G CA 0.107 45.262 45.100 0.091 0.000 0.775 235 G HN 0.293 nan 8.290 nan 0.000 0.545 236 L N 0.552 121.909 121.223 0.224 0.000 2.421 236 L HA 0.238 4.564 4.340 -0.023 0.000 0.263 236 L C 0.300 177.327 176.870 0.262 0.000 1.122 236 L CA -0.883 54.107 54.840 0.250 0.000 0.804 236 L CB 0.847 43.081 42.059 0.293 0.000 1.150 236 L HN 0.089 nan 8.230 nan 0.000 0.457 237 D N 1.981 122.598 120.400 0.362 0.000 2.472 237 D HA -0.004 4.622 4.640 -0.023 0.000 0.237 237 D C -1.709 174.666 176.300 0.125 0.000 1.141 237 D CA -1.129 53.013 54.000 0.236 0.000 0.875 237 D CB 1.780 42.736 40.800 0.259 0.000 1.192 237 D HN 0.235 nan 8.370 nan 0.000 0.450 238 P HA -0.187 nan 4.420 nan 0.000 0.218 238 P C 1.358 178.587 177.300 -0.118 0.000 1.152 238 P CA 0.781 63.872 63.100 -0.015 0.000 0.857 238 P CB 0.201 31.890 31.700 -0.019 0.000 0.787 239 V N -2.549 117.188 119.914 -0.294 0.000 3.140 239 V HA -0.185 3.921 4.120 -0.023 0.000 0.269 239 V C 1.383 177.013 176.094 -0.773 0.000 1.149 239 V CA 1.668 63.638 62.300 -0.550 0.000 1.162 239 V CB -1.318 30.041 31.823 -0.775 0.000 0.756 239 V HN 0.074 nan 8.190 nan 0.000 0.523 240 F N -0.676 119.301 119.950 0.045 0.000 2.699 240 F HA 0.170 4.682 4.527 -0.026 0.000 0.295 240 F C 1.455 177.289 175.800 0.057 0.000 1.052 240 F CA 0.658 58.695 58.000 0.062 0.000 1.239 240 F CB 0.102 39.181 39.000 0.132 0.000 1.018 240 F HN 0.135 nan 8.300 nan 0.000 0.627 241 T N -1.548 113.116 114.554 0.185 0.000 3.630 241 T HA 0.270 4.606 4.350 -0.023 0.000 0.238 241 T C -2.059 172.684 174.700 0.071 0.000 1.195 241 T CA -1.536 60.638 62.100 0.123 0.000 1.433 241 T CB 0.689 69.641 68.868 0.139 0.000 0.940 241 T HN -0.140 nan 8.240 nan 0.000 0.641 242 P HA 0.016 nan 4.420 nan 0.000 0.218 242 P C 0.877 178.193 177.300 0.027 0.000 1.149 242 P CA 0.628 63.737 63.100 0.015 0.000 0.817 242 P CB -0.126 31.566 31.700 -0.013 0.000 0.785 243 A N 0.719 123.556 122.820 0.028 0.000 3.030 243 A HA 0.352 4.658 4.320 -0.023 0.000 0.273 243 A C 0.104 177.712 177.584 0.039 0.000 1.841 243 A CA 0.350 52.403 52.037 0.028 0.000 1.479 243 A CB -1.286 17.727 19.000 0.021 0.000 1.048 243 A HN 0.214 nan 8.150 nan 0.000 0.612 244 T N -1.426 113.157 114.554 0.049 0.000 2.864 244 T HA 0.539 4.875 4.350 -0.023 0.000 0.299 244 T C 1.320 176.064 174.700 0.072 0.000 1.166 244 T CA -0.081 62.059 62.100 0.067 0.000 1.007 244 T CB 1.584 70.507 68.868 0.091 0.000 1.219 244 T HN 0.337 nan 8.240 nan 0.000 0.506 245 G N 0.597 109.450 108.800 0.088 0.000 2.403 245 G HA2 0.033 3.979 3.960 -0.023 0.000 0.216 245 G HA3 0.033 3.979 3.960 -0.023 0.000 0.216 245 G C 0.730 175.694 174.900 0.106 0.000 1.154 245 G CA 0.624 45.776 45.100 0.087 0.000 0.784 245 G HN 0.766 nan 8.290 nan 0.000 0.538 246 T N 1.801 116.443 114.554 0.148 0.000 3.255 246 T HA 0.383 4.719 4.350 -0.023 0.000 0.243 246 T C -2.628 172.191 174.700 0.198 0.000 1.057 246 T CA -1.324 60.881 62.100 0.174 0.000 1.121 246 T CB 1.052 70.027 68.868 0.177 0.000 1.104 246 T HN 0.146 nan 8.240 nan 0.000 0.571 247 P HA 0.168 nan 4.420 nan 0.000 0.262 247 P C -0.631 176.721 177.300 0.086 0.000 1.182 247 P CA 0.036 63.193 63.100 0.095 0.000 0.761 247 P CB 0.935 32.672 31.700 0.061 0.000 0.795 248 V N 4.433 124.384 119.914 0.061 0.000 2.569 248 V HA 0.154 4.260 4.120 -0.023 0.000 0.301 248 V C 0.721 176.824 176.094 0.016 0.000 1.044 248 V CA -0.988 61.332 62.300 0.033 0.000 0.874 248 V CB 1.950 33.769 31.823 -0.006 0.000 1.002 248 V HN 0.518 nan 8.190 nan 0.000 0.424 249 V N 1.791 121.713 119.914 0.012 0.000 3.096 249 V HA 0.729 4.835 4.120 -0.023 0.000 0.306 249 V C 1.198 177.299 176.094 0.012 0.000 1.088 249 V CA 0.553 62.859 62.300 0.009 0.000 1.129 249 V CB 0.482 32.307 31.823 0.003 0.000 1.014 249 V HN 1.956 nan 8.190 nan 0.000 0.486 250 G N 1.586 110.400 108.800 0.023 0.000 2.272 250 G HA2 0.029 3.975 3.960 -0.023 0.000 0.280 250 G HA3 0.029 3.975 3.960 -0.023 0.000 0.280 250 G C 0.368 175.292 174.900 0.041 0.000 1.067 250 G CA 0.303 45.421 45.100 0.031 0.000 0.902 250 G HN 1.788 nan 8.290 nan 0.000 0.500 251 G N -1.319 107.522 108.800 0.070 0.000 2.671 251 G HA2 0.701 4.647 3.960 -0.023 0.000 0.275 251 G HA3 0.701 4.647 3.960 -0.023 0.000 0.275 251 G C 0.432 175.400 174.900 0.113 0.000 1.368 251 G CA -1.233 43.912 45.100 0.075 0.000 1.044 251 G HN 0.690 nan 8.290 nan 0.000 0.543 252 L N 1.261 122.544 121.223 0.099 0.000 2.499 252 L HA 0.174 4.500 4.340 -0.023 0.000 0.273 252 L C 1.323 178.254 176.870 0.101 0.000 1.195 252 L CA -0.296 54.592 54.840 0.080 0.000 0.882 252 L CB 0.697 42.787 42.059 0.053 0.000 1.133 252 L HN 0.596 nan 8.230 nan 0.000 0.483 253 S N 2.189 117.898 115.700 0.016 0.000 2.603 253 S HA 0.027 4.483 4.470 -0.023 0.000 0.268 253 S C 0.915 175.247 174.600 -0.447 0.000 1.317 253 S CA -0.490 57.610 58.200 -0.167 0.000 1.012 253 S CB 0.661 63.826 63.200 -0.059 0.000 0.926 253 S HN 0.575 nan 8.310 nan 0.000 0.539 254 Y N 2.768 122.321 120.300 -1.245 0.000 2.102 254 Y HA -0.247 4.288 4.550 -0.023 0.000 0.280 254 Y C 2.495 178.193 175.900 -0.338 0.000 1.178 254 Y CA 2.251 59.877 58.100 -0.790 0.000 1.146 254 Y CB -0.304 37.671 38.460 -0.807 0.000 0.968 254 Y HN 0.762 nan 8.280 nan 0.000 0.504 255 R N 0.169 120.579 120.500 -0.150 0.000 2.080 255 R HA -0.188 4.138 4.340 -0.023 0.000 0.236 255 R C 2.241 178.490 176.300 -0.085 0.000 1.137 255 R CA 2.037 58.087 56.100 -0.085 0.000 0.943 255 R CB -0.411 29.880 30.300 -0.014 0.000 0.846 255 R HN 0.493 nan 8.270 nan 0.000 0.431 256 E N -0.458 119.696 120.200 -0.078 0.000 2.130 256 E HA -0.181 4.155 4.350 -0.023 0.000 0.196 256 E C 2.086 178.684 176.600 -0.004 0.000 0.998 256 E CA 1.168 57.554 56.400 -0.023 0.000 0.806 256 E CB -0.246 29.433 29.700 -0.035 0.000 0.738 256 E HN 0.538 nan 8.360 nan 0.000 0.459 257 G N 1.303 110.059 108.800 -0.073 0.000 2.421 257 G HA2 -0.236 3.710 3.960 -0.023 0.000 0.216 257 G HA3 -0.236 3.710 3.960 -0.023 0.000 0.216 257 G C 1.572 176.431 174.900 -0.068 0.000 1.171 257 G CA 0.482 45.574 45.100 -0.014 0.000 0.775 257 G HN 0.091 nan 8.290 nan 0.000 0.543 258 L N -1.085 120.005 121.223 -0.221 0.000 2.093 258 L HA -0.015 4.311 4.340 -0.023 0.000 0.208 258 L C 2.578 179.404 176.870 -0.073 0.000 1.085 258 L CA 0.927 55.643 54.840 -0.206 0.000 0.755 258 L CB -0.452 41.417 42.059 -0.317 0.000 0.904 258 L HN 0.282 nan 8.230 nan 0.000 0.435 259 Y N 1.056 121.291 120.300 -0.108 0.000 2.165 259 Y HA -0.283 4.252 4.550 -0.025 0.000 0.286 259 Y C 2.368 178.245 175.900 -0.038 0.000 1.155 259 Y CA 1.464 59.528 58.100 -0.060 0.000 1.164 259 Y CB -0.154 38.270 38.460 -0.061 0.000 0.978 259 Y HN 0.005 nan 8.280 nan 0.000 0.513 260 I N -0.317 120.238 120.570 -0.024 0.000 2.058 260 I HA -0.410 3.746 4.170 -0.023 0.000 0.235 260 I C 2.538 178.598 176.117 -0.096 0.000 1.053 260 I CA 2.313 63.562 61.300 -0.084 0.000 1.313 260 I CB -1.164 36.813 38.000 -0.038 0.000 1.039 260 I HN 0.344 nan 8.210 nan 0.000 0.396 261 T N -1.082 113.447 114.554 -0.042 0.000 2.721 261 T HA -0.261 4.075 4.350 -0.023 0.000 0.268 261 T C 1.531 176.193 174.700 -0.063 0.000 1.038 261 T CA 1.848 63.919 62.100 -0.048 0.000 1.145 261 T CB -0.682 68.144 68.868 -0.069 0.000 0.858 261 T HN 0.474 nan 8.240 nan 0.000 0.459 262 E N 0.608 120.743 120.200 -0.108 0.000 2.107 262 E HA -0.075 4.261 4.350 -0.023 0.000 0.191 262 E C 2.569 179.149 176.600 -0.032 0.000 0.982 262 E CA 0.835 57.191 56.400 -0.075 0.000 0.809 262 E CB -0.042 29.577 29.700 -0.135 0.000 0.756 262 E HN 0.474 nan 8.360 nan 0.000 0.459 263 E N 0.863 120.968 120.200 -0.158 0.000 2.072 263 E HA -0.115 4.221 4.350 -0.023 0.000 0.191 263 E C 2.114 178.789 176.600 0.125 0.000 0.985 263 E CA 0.668 57.043 56.400 -0.041 0.000 0.801 263 E CB -0.087 29.582 29.700 -0.050 0.000 0.750 263 E HN 0.331 nan 8.360 nan 0.000 0.452 264 I N 0.472 121.153 120.570 0.185 0.000 2.454 264 I HA -0.276 3.880 4.170 -0.023 0.000 0.254 264 I C 2.374 178.498 176.117 0.013 0.000 1.156 264 I CA 0.836 62.248 61.300 0.186 0.000 1.433 264 I CB -0.244 37.837 38.000 0.135 0.000 1.082 264 I HN 0.095 nan 8.210 nan 0.000 0.432 265 Y N 2.126 122.379 120.300 -0.078 0.000 2.163 265 Y HA -0.218 4.318 4.550 -0.024 0.000 0.288 265 Y C 2.278 178.141 175.900 -0.062 0.000 1.136 265 Y CA 1.573 59.624 58.100 -0.082 0.000 1.147 265 Y CB -0.229 38.183 38.460 -0.080 0.000 0.987 265 Y HN -0.061 nan 8.280 nan 0.000 0.509 266 K N -0.327 119.962 120.400 -0.186 0.000 2.442 266 K HA -0.110 4.196 4.320 -0.023 0.000 0.198 266 K C 1.939 178.348 176.600 -0.318 0.000 1.044 266 K CA 1.443 57.575 56.287 -0.259 0.000 0.948 266 K CB -0.229 32.225 32.500 -0.077 0.000 0.762 266 K HN 0.587 nan 8.250 nan 0.000 0.472 267 T N -3.247 111.096 114.554 -0.352 0.000 3.014 267 T HA 0.056 4.392 4.350 -0.023 0.000 0.263 267 T C 1.621 176.152 174.700 -0.283 0.000 1.078 267 T CA 0.736 62.603 62.100 -0.387 0.000 1.135 267 T CB -0.000 68.559 68.868 -0.514 0.000 0.895 267 T HN 0.299 nan 8.240 nan 0.000 0.480 268 G N 1.408 110.031 108.800 -0.295 0.000 2.168 268 G HA2 -0.227 3.719 3.960 -0.023 0.000 0.263 268 G HA3 -0.227 3.719 3.960 -0.023 0.000 0.263 268 G C 0.529 175.360 174.900 -0.115 0.000 0.977 268 G CA 0.505 45.471 45.100 -0.223 0.000 0.659 268 G HN 0.609 nan 8.290 nan 0.000 0.533 269 L N -0.208 120.947 121.223 -0.113 0.000 2.741 269 L HA 0.415 4.741 4.340 -0.023 0.000 0.237 269 L C 0.962 177.827 176.870 -0.008 0.000 1.178 269 L CA -0.615 54.191 54.840 -0.057 0.000 0.973 269 L CB 0.289 42.307 42.059 -0.068 0.000 1.255 269 L HN 0.219 nan 8.230 nan 0.000 0.498 270 L N -0.469 120.753 121.223 -0.001 0.000 2.385 270 L HA 0.088 4.414 4.340 -0.023 0.000 0.281 270 L C 1.084 178.008 176.870 0.089 0.000 1.106 270 L CA 0.755 55.612 54.840 0.028 0.000 0.856 270 L CB 1.177 43.211 42.059 -0.043 0.000 1.186 270 L HN -0.033 nan 8.230 nan 0.000 0.453 271 S N 2.656 118.440 115.700 0.138 0.000 2.510 271 S HA 0.453 4.909 4.470 -0.023 0.000 0.230 271 S C 0.605 175.279 174.600 0.123 0.000 1.066 271 S CA 0.387 58.690 58.200 0.171 0.000 0.941 271 S CB 0.047 63.404 63.200 0.263 0.000 0.829 271 S HN 0.782 nan 8.310 nan 0.000 0.530 272 G N 0.785 109.749 108.800 0.275 0.000 2.563 272 G HA2 0.670 4.616 3.960 -0.023 0.000 0.302 272 G HA3 0.670 4.616 3.960 -0.023 0.000 0.302 272 G C -1.952 172.970 174.900 0.036 0.000 1.301 272 G CA -0.476 44.711 45.100 0.144 0.000 0.965 272 G HN 0.372 nan 8.290 nan 0.000 0.480 273 L N 0.842 122.063 121.223 -0.003 0.000 2.445 273 L HA 0.576 4.902 4.340 -0.023 0.000 0.262 273 L C -1.610 175.238 176.870 -0.037 0.000 0.974 273 L CA -0.934 53.855 54.840 -0.085 0.000 0.822 273 L CB 2.649 44.704 42.059 -0.006 0.000 1.339 273 L HN 0.412 nan 8.230 nan 0.000 0.409 274 D N 5.107 125.463 120.400 -0.074 0.000 2.649 274 D HA 0.454 5.080 4.640 -0.023 0.000 0.249 274 D C -0.620 175.667 176.300 -0.023 0.000 1.112 274 D CA -0.161 53.835 54.000 -0.006 0.000 0.850 274 D CB 2.888 43.701 40.800 0.021 0.000 1.399 274 D HN 0.206 nan 8.370 nan 0.000 0.503 275 I N 3.323 123.880 120.570 -0.021 0.000 2.502 275 I HA 0.249 4.405 4.170 -0.023 0.000 0.276 275 I C -0.191 175.890 176.117 -0.060 0.000 1.057 275 I CA -0.381 60.881 61.300 -0.063 0.000 1.163 275 I CB 0.293 38.253 38.000 -0.068 0.000 1.288 275 I HN 0.174 nan 8.210 nan 0.000 0.479 276 M N 4.035 123.565 119.600 -0.115 0.000 2.762 276 M HA 0.500 4.966 4.480 -0.023 0.000 0.306 276 M C 0.900 177.147 176.300 -0.088 0.000 1.223 276 M CA -0.361 54.872 55.300 -0.112 0.000 0.896 276 M CB 1.173 33.637 32.600 -0.226 0.000 1.684 276 M HN 0.302 nan 8.290 nan 0.000 0.491 277 E N -1.492 118.697 120.200 -0.018 0.000 3.916 277 E HA -0.126 4.210 4.350 -0.023 0.000 0.331 277 E C -0.529 176.091 176.600 0.033 0.000 0.729 277 E CA 0.450 56.869 56.400 0.032 0.000 1.222 277 E CB -2.073 27.656 29.700 0.048 0.000 1.633 277 E HN 0.554 nan 8.360 nan 0.000 0.437 278 V N 2.620 122.542 119.914 0.013 0.000 2.434 278 V HA 0.017 4.123 4.120 -0.023 0.000 0.281 278 V C 0.813 176.921 176.094 0.022 0.000 1.005 278 V CA 0.341 62.650 62.300 0.014 0.000 1.089 278 V CB 0.397 32.219 31.823 -0.001 0.000 0.978 278 V HN 0.137 nan 8.190 nan 0.000 0.474 279 N N 7.555 126.271 118.700 0.025 0.000 2.558 279 N HA 0.332 5.058 4.740 -0.023 0.000 0.242 279 N C -1.879 173.641 175.510 0.017 0.000 0.979 279 N CA -2.034 51.028 53.050 0.021 0.000 0.931 279 N CB 2.354 40.854 38.487 0.021 0.000 1.122 279 N HN 0.195 nan 8.380 nan 0.000 0.508 280 P HA -0.117 nan 4.420 nan 0.000 0.216 280 P C 1.252 178.558 177.300 0.009 0.000 1.150 280 P CA 1.490 64.597 63.100 0.011 0.000 0.837 280 P CB 0.177 31.884 31.700 0.011 0.000 0.786 281 T N -3.254 111.304 114.554 0.008 0.000 3.072 281 T HA -0.017 4.319 4.350 -0.023 0.000 0.266 281 T C 1.297 176.000 174.700 0.005 0.000 1.127 281 T CA 0.660 62.763 62.100 0.005 0.000 1.107 281 T CB -1.057 67.812 68.868 0.002 0.000 0.910 281 T HN 0.044 nan 8.240 nan 0.000 0.513 282 L N 1.194 122.422 121.223 0.009 0.000 2.653 282 L HA 0.405 4.731 4.340 -0.023 0.000 0.232 282 L C 1.295 178.170 176.870 0.009 0.000 1.169 282 L CA -0.563 54.283 54.840 0.010 0.000 0.951 282 L CB -0.208 41.861 42.059 0.016 0.000 1.181 282 L HN 0.340 nan 8.230 nan 0.000 0.460 283 G N -0.281 108.522 108.800 0.007 0.000 2.320 283 G HA2 0.188 4.134 3.960 -0.023 0.000 0.300 283 G HA3 0.188 4.134 3.960 -0.023 0.000 0.300 283 G C 0.589 175.489 174.900 -0.000 0.000 1.126 283 G CA -0.417 44.685 45.100 0.003 0.000 0.896 283 G HN 0.139 nan 8.290 nan 0.000 0.436 284 K N 0.342 120.740 120.400 -0.003 0.000 2.211 284 K HA -0.049 4.257 4.320 -0.023 0.000 0.204 284 K C 1.281 177.878 176.600 -0.006 0.000 1.047 284 K CA 1.458 57.742 56.287 -0.005 0.000 0.935 284 K CB 0.062 32.557 32.500 -0.008 0.000 0.728 284 K HN 0.641 nan 8.250 nan 0.000 0.452 285 T N -3.447 111.102 114.554 -0.007 0.000 2.952 285 T HA 0.251 4.587 4.350 -0.023 0.000 0.305 285 T C -2.634 172.063 174.700 -0.006 0.000 1.064 285 T CA -2.161 59.934 62.100 -0.008 0.000 1.008 285 T CB 2.013 70.874 68.868 -0.011 0.000 1.078 285 T HN -0.295 nan 8.240 nan 0.000 0.459 286 P HA -0.266 nan 4.420 nan 0.000 0.221 286 P C 1.374 178.671 177.300 -0.004 0.000 1.153 286 P CA 1.873 64.971 63.100 -0.003 0.000 0.858 286 P CB 0.176 31.874 31.700 -0.003 0.000 0.783 287 E N 0.712 120.907 120.200 -0.007 0.000 2.058 287 E HA -0.245 4.091 4.350 -0.023 0.000 0.194 287 E C 1.777 178.371 176.600 -0.009 0.000 0.997 287 E CA 1.769 58.163 56.400 -0.010 0.000 0.801 287 E CB -1.190 28.501 29.700 -0.015 0.000 0.746 287 E HN 0.292 nan 8.360 nan 0.000 0.450 288 E N 0.022 120.216 120.200 -0.010 0.000 2.118 288 E HA -0.157 4.179 4.350 -0.023 0.000 0.195 288 E C 2.222 178.824 176.600 0.003 0.000 0.992 288 E CA 1.542 57.938 56.400 -0.008 0.000 0.804 288 E CB -0.038 29.656 29.700 -0.010 0.000 0.741 288 E HN 0.256 nan 8.360 nan 0.000 0.458 289 V N 1.048 120.964 119.914 0.003 0.000 2.407 289 V HA -0.162 3.944 4.120 -0.023 0.000 0.245 289 V C 2.309 178.408 176.094 0.009 0.000 1.041 289 V CA 1.839 64.143 62.300 0.008 0.000 1.040 289 V CB -0.515 31.311 31.823 0.006 0.000 0.671 289 V HN 0.274 nan 8.190 nan 0.000 0.455 290 T N -0.209 114.348 114.554 0.005 0.000 2.720 290 T HA -0.235 4.101 4.350 -0.023 0.000 0.268 290 T C 2.033 176.740 174.700 0.011 0.000 1.037 290 T CA 1.727 63.830 62.100 0.006 0.000 1.144 290 T CB -0.228 68.640 68.868 0.001 0.000 0.864 290 T HN 0.328 nan 8.240 nan 0.000 0.444 291 R N 0.484 120.990 120.500 0.011 0.000 2.070 291 R HA -0.135 4.191 4.340 -0.023 0.000 0.232 291 R C 2.608 178.937 176.300 0.048 0.000 1.138 291 R CA 1.972 58.085 56.100 0.023 0.000 0.936 291 R CB -0.785 29.523 30.300 0.014 0.000 0.839 291 R HN 0.322 nan 8.270 nan 0.000 0.429 292 T N 0.861 115.440 114.554 0.043 0.000 2.570 292 T HA -0.190 4.146 4.350 -0.023 0.000 0.266 292 T C 1.923 176.643 174.700 0.033 0.000 1.071 292 T CA 1.991 64.120 62.100 0.049 0.000 1.172 292 T CB -0.477 68.411 68.868 0.034 0.000 0.864 292 T HN 0.064 nan 8.240 nan 0.000 0.421 293 V N 2.689 122.614 119.914 0.019 0.000 2.252 293 V HA -0.265 3.841 4.120 -0.023 0.000 0.249 293 V C 2.490 178.590 176.094 0.011 0.000 1.056 293 V CA 1.949 64.253 62.300 0.007 0.000 1.022 293 V CB -0.795 31.032 31.823 0.007 0.000 0.641 293 V HN 0.462 nan 8.190 nan 0.000 0.445 294 N N 0.475 119.190 118.700 0.025 0.000 2.094 294 N HA -0.184 4.542 4.740 -0.023 0.000 0.191 294 N C 2.093 177.642 175.510 0.064 0.000 1.023 294 N CA 2.322 55.393 53.050 0.035 0.000 0.857 294 N CB -0.808 37.697 38.487 0.031 0.000 1.013 294 N HN 0.743 nan 8.380 nan 0.000 0.426 295 T N -1.270 113.348 114.554 0.107 0.000 2.904 295 T HA 0.110 4.446 4.350 -0.023 0.000 0.267 295 T C 1.994 176.684 174.700 -0.018 0.000 1.059 295 T CA 1.208 63.415 62.100 0.178 0.000 1.137 295 T CB -0.268 68.802 68.868 0.336 0.000 0.879 295 T HN 0.173 nan 8.240 nan 0.000 0.467 296 A N 1.374 124.158 122.820 -0.059 0.000 1.873 296 A HA -0.008 4.298 4.320 -0.023 0.000 0.218 296 A C 2.671 180.179 177.584 -0.127 0.000 1.193 296 A CA 2.081 54.027 52.037 -0.152 0.000 0.629 296 A CB -1.326 17.610 19.000 -0.107 0.000 0.826 296 A HN 0.446 nan 8.150 nan 0.000 0.447 297 V N -0.093 119.787 119.914 -0.057 0.000 2.287 297 V HA -0.304 3.802 4.120 -0.023 0.000 0.248 297 V C 3.073 179.141 176.094 -0.043 0.000 1.053 297 V CA 2.145 64.424 62.300 -0.035 0.000 1.027 297 V CB -1.387 30.431 31.823 -0.007 0.000 0.646 297 V HN 0.662 nan 8.190 nan 0.000 0.447 298 A N -0.266 122.535 122.820 -0.032 0.000 1.883 298 A HA -0.213 4.093 4.320 -0.023 0.000 0.217 298 A C 2.227 179.736 177.584 -0.126 0.000 1.186 298 A CA 2.087 54.100 52.037 -0.039 0.000 0.624 298 A CB -0.631 18.394 19.000 0.041 0.000 0.822 298 A HN 0.512 nan 8.150 nan 0.000 0.444 299 L N -0.775 120.325 121.223 -0.206 0.000 2.079 299 L HA -0.196 4.130 4.340 -0.023 0.000 0.210 299 L C 2.826 179.576 176.870 -0.200 0.000 1.081 299 L CA 1.808 56.487 54.840 -0.270 0.000 0.752 299 L CB -0.922 40.844 42.059 -0.488 0.000 0.896 299 L HN 0.394 nan 8.230 nan 0.000 0.433 300 T N 0.233 114.699 114.554 -0.147 0.000 2.643 300 T HA -0.151 4.185 4.350 -0.023 0.000 0.264 300 T C 1.946 176.655 174.700 0.016 0.000 1.045 300 T CA 1.213 63.280 62.100 -0.054 0.000 1.155 300 T CB -0.301 68.582 68.868 0.024 0.000 0.863 300 T HN 0.197 nan 8.240 nan 0.000 0.420 301 L N 1.078 122.316 121.223 0.024 0.000 2.127 301 L HA -0.121 4.205 4.340 -0.023 0.000 0.211 301 L C 2.868 179.709 176.870 -0.048 0.000 1.089 301 L CA 1.016 55.883 54.840 0.044 0.000 0.757 301 L CB -0.726 41.338 42.059 0.008 0.000 0.899 301 L HN 0.305 nan 8.230 nan 0.000 0.434 302 S N -0.375 115.256 115.700 -0.116 0.000 2.348 302 S HA -0.224 4.232 4.470 -0.023 0.000 0.221 302 S C 2.245 176.712 174.600 -0.223 0.000 1.033 302 S CA 1.639 59.737 58.200 -0.170 0.000 1.010 302 S CB -0.371 62.732 63.200 -0.162 0.000 0.891 302 S HN 0.532 nan 8.310 nan 0.000 0.442 303 C N 0.740 119.873 119.300 -0.279 0.000 2.396 303 C HA -0.110 4.336 4.460 -0.023 0.000 0.277 303 C C 1.788 176.492 174.990 -0.477 0.000 1.231 303 C CA 0.689 59.442 59.018 -0.441 0.000 1.775 303 C CB -1.895 25.368 27.740 -0.795 0.000 2.036 303 C HN 0.657 nan 8.230 nan 0.000 0.484 304 F N 0.506 120.384 119.950 -0.120 0.000 2.713 304 F HA 0.430 4.943 4.527 -0.024 0.000 0.294 304 F C 1.543 177.256 175.800 -0.146 0.000 1.152 304 F CA 0.639 58.528 58.000 -0.186 0.000 1.385 304 F CB -0.500 38.214 39.000 -0.476 0.000 0.981 304 F HN 0.383 nan 8.300 nan 0.000 0.514 305 G N -0.762 107.676 108.800 -0.604 0.000 3.151 305 G HA2 -0.236 3.710 3.960 -0.023 0.000 0.197 305 G HA3 -0.236 3.710 3.960 -0.023 0.000 0.197 305 G C 0.356 174.905 174.900 -0.586 0.000 1.682 305 G CA -0.403 44.111 45.100 -0.978 0.000 1.205 305 G HN 0.082 nan 8.290 nan 0.000 0.510 306 T N 3.488 117.885 114.554 -0.262 0.000 2.596 306 T HA 0.283 4.619 4.350 -0.023 0.000 0.252 306 T C 0.350 174.946 174.700 -0.174 0.000 1.033 306 T CA 1.172 63.176 62.100 -0.160 0.000 1.215 306 T CB 0.200 69.016 68.868 -0.086 0.000 1.011 306 T HN 0.521 nan 8.240 nan 0.000 0.498 307 K N 2.438 122.760 120.400 -0.131 0.000 2.098 307 K HA 0.342 4.648 4.320 -0.023 0.000 0.258 307 K C 1.297 177.875 176.600 -0.037 0.000 0.973 307 K CA -0.951 55.285 56.287 -0.085 0.000 0.898 307 K CB 1.197 33.664 32.500 -0.054 0.000 1.057 307 K HN 0.384 nan 8.250 nan 0.000 0.447 308 R N 1.132 121.624 120.500 -0.014 0.000 2.276 308 R HA -0.099 4.227 4.340 -0.023 0.000 0.203 308 R C 1.304 177.614 176.300 0.017 0.000 1.017 308 R CA 1.012 57.119 56.100 0.011 0.000 1.010 308 R CB 0.175 30.492 30.300 0.029 0.000 0.900 308 R HN 0.695 nan 8.270 nan 0.000 0.469 309 E N -0.271 119.939 120.200 0.016 0.000 2.478 309 E HA 0.126 4.462 4.350 -0.023 0.000 0.194 309 E C 0.470 177.080 176.600 0.017 0.000 1.045 309 E CA 0.372 56.785 56.400 0.022 0.000 0.868 309 E CB 0.456 30.175 29.700 0.032 0.000 0.885 309 E HN 0.143 nan 8.360 nan 0.000 0.505 310 G N 0.012 108.816 108.800 0.007 0.000 2.570 310 G HA2 -0.099 3.847 3.960 -0.023 0.000 0.686 310 G HA3 -0.099 3.847 3.960 -0.023 0.000 0.686 310 G C -1.494 173.413 174.900 0.011 0.000 1.257 310 G CA -0.529 44.574 45.100 0.005 0.000 0.846 310 G HN 0.256 nan 8.290 nan 0.000 0.627 311 N N 0.285 118.990 118.700 0.009 0.000 2.264 311 N HA 0.686 5.412 4.740 -0.023 0.000 0.288 311 N C -0.673 174.861 175.510 0.040 0.000 1.094 311 N CA -0.981 52.069 53.050 -0.000 0.000 0.817 311 N CB 1.792 40.261 38.487 -0.030 0.000 1.604 311 N HN 0.876 nan 8.380 nan 0.000 0.473 312 H N -0.718 118.358 119.070 0.010 0.000 2.717 312 H HA 0.442 4.984 4.556 -0.023 0.000 0.366 312 H C -1.174 174.247 175.328 0.154 0.000 1.132 312 H CA -0.851 55.225 56.048 0.048 0.000 1.180 312 H CB 1.432 31.191 29.762 -0.006 0.000 1.678 312 H HN 0.334 nan 8.280 nan 0.000 0.537 313 K N 3.666 124.251 120.400 0.308 0.000 2.416 313 K HA 0.185 4.491 4.320 -0.023 0.000 0.283 313 K C -2.358 174.358 176.600 0.193 0.000 1.037 313 K CA -1.312 55.081 56.287 0.175 0.000 0.995 313 K CB 0.390 32.993 32.500 0.172 0.000 0.938 313 K HN 0.420 nan 8.250 nan 0.000 0.475 314 P HA -0.017 nan 4.420 nan 0.000 0.269 314 P C -0.716 176.621 177.300 0.063 0.000 1.215 314 P CA 0.261 63.408 63.100 0.078 0.000 0.780 314 P CB 0.552 32.259 31.700 0.013 0.000 0.898 315 E N -2.451 117.788 120.200 0.065 0.000 3.916 315 E HA -0.175 4.161 4.350 -0.023 0.000 0.331 315 E C -0.463 176.127 176.600 -0.016 0.000 0.729 315 E CA 1.034 57.448 56.400 0.022 0.000 1.222 315 E CB -1.958 27.745 29.700 0.004 0.000 1.633 315 E HN 0.441 nan 8.360 nan 0.000 0.437 316 T N 1.146 115.681 114.554 -0.031 0.000 2.749 316 T HA 0.287 4.623 4.350 -0.023 0.000 0.287 316 T C -0.570 174.006 174.700 -0.207 0.000 0.970 316 T CA -0.524 61.460 62.100 -0.193 0.000 0.980 316 T CB 1.226 69.847 68.868 -0.412 0.000 0.924 316 T HN 0.096 nan 8.240 nan 0.000 0.456 317 D N 2.009 122.305 120.400 -0.173 0.000 2.456 317 D HA 0.191 4.817 4.640 -0.023 0.000 0.219 317 D C 0.279 176.513 176.300 -0.110 0.000 1.126 317 D CA -0.448 53.505 54.000 -0.077 0.000 0.890 317 D CB 0.238 41.017 40.800 -0.036 0.000 1.025 317 D HN 0.497 nan 8.370 nan 0.000 0.511 318 Y N 2.192 122.486 120.300 -0.011 0.000 2.574 318 Y HA 0.045 4.581 4.550 -0.023 0.000 0.294 318 Y C 0.856 176.748 175.900 -0.013 0.000 1.142 318 Y CA 0.350 58.444 58.100 -0.009 0.000 1.314 318 Y CB -0.043 38.407 38.460 -0.017 0.000 0.991 318 Y HN 0.330 nan 8.280 nan 0.000 0.555 319 L N 0.000 121.284 121.223 0.101 0.000 2.949 319 L HA 0.000 4.326 4.340 -0.023 0.000 0.249 319 L CA 0.000 54.873 54.840 0.056 0.000 0.813 319 L CB 0.000 42.083 42.059 0.040 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502